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NCID-ZINC05124984

 MMsINC code: MMs02444102
Type: Neutral
Formula: C29H30N2O7
SMILES:   O(Cc1ccccc1)C(=O)C(NC(=O)c1cc(C(OC)=O)c(NC)cc1)CCC(OCc1ccccc
1)=O
InChI:   InChI=1/C29H30N2O7/c1-30-24-14-13-22(17-23(24)28(34)36-2)27(33)31-25(29(35)38-19-21-11-7-4-8-12-21)15-16-26(32)37-18-20-9-5-3-6-10-20/h3-14,17,25,30H,15-16,18-19H2,1-2H3,(H,31,33)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 518.566 g/mol  logS: -6.14503  SlogP: 4.4131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10737  Sterimol/B1: 2.37777  Sterimol/B2: 7.7596  Sterimol/B3: 8.50513
  Sterimol/B4: 10.5262  Sterimol/L: 18.2255 
 
 Surface and Volume Properties
  Accessible surface: 919.565  Positive charged surface: 596.801  Negative charged surface: 322.764  Volume: 497.375
  Hydrophobic surface: 767.763  Hydrophilic surface: 151.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.