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NCID-ZINC05957697

 MMsINC code: MMs02513880
Type: Neutral
Formula: C28H30N2O7
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)COCc1ccccc1)C(OC)=O
InChI:   InChI=1/C28H30N2O7/c1-35-27(33)24(16-20-12-14-23(31)15-13-20)29-26(32)25(19-36-17-21-8-4-2-5-9-21)30-28(34)37-18-22-10-6-3-7-11-22/h2-15,24-25,31H,16-19H2,1H3,(H,29,32)(H,30,34)/t24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.555 g/mol  logS: -5.56653  SlogP: 3.63707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116389  Sterimol/B1: 2.10184  Sterimol/B2: 2.66305  Sterimol/B3: 6.63096
  Sterimol/B4: 13.3947  Sterimol/L: 19.2929 
 
 Surface and Volume Properties
  Accessible surface: 848.446  Positive charged surface: 540.402  Negative charged surface: 308.043  Volume: 486.375
  Hydrophobic surface: 678.877  Hydrophilic surface: 169.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.