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NCID-ZINC05706731

 MMsINC code: MMs02487458
Type: Neutral
Formula: C35H34N2O8
SMILES:   O(C(OCc1ccccc1)=O)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(OC
c1ccccc1)=O)C
InChI:   InChI=1/C35H34N2O8/c1-25(33(39)42-22-27-11-5-2-6-12-27)36-32(38)31(37-34(40)43-23-28-13-7-3-8-14-28)21-26-17-19-30(20-18-26)45-35(41)44-24-29-15-9-4-10-16-29/h2-20,25,31H,21-24H2,1H3,(H,36,38)(H,37,40)/t25-,31+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 610.663 g/mol  logS: -8.30393  SlogP: 6.28697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403117  Sterimol/B1: 2.09307  Sterimol/B2: 6.10522  Sterimol/B3: 7.20331
  Sterimol/B4: 10.5189  Sterimol/L: 28.022 
 
 Surface and Volume Properties
  Accessible surface: 1038.52  Positive charged surface: 605.365  Negative charged surface: 433.156  Volume: 585
  Hydrophobic surface: 852.113  Hydrophilic surface: 186.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.