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NCID-ZINC05957510

 MMsINC code: MMs02513787
Type: Neutral
Formula: C30H32N2O8
SMILES:   O(C)c1ccccc1CC(NC(=O)C(NC(OCc1ccccc1)=O)CC(OCc1ccccc1)=O)C(O
C)=O
InChI:   InChI=1/C30H32N2O8/c1-37-26-16-10-9-15-23(26)17-25(29(35)38-2)31-28(34)24(18-27(33)39-19-21-11-5-3-6-12-21)32-30(36)40-20-22-13-7-4-8-14-22/h3-16,24-25H,17-20H2,1-2H3,(H,31,34)(H,32,36)/t24-,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.592 g/mol  logS: -6.12631  SlogP: 3.85677  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0824755  Sterimol/B1: 2.37173  Sterimol/B2: 6.61095  Sterimol/B3: 7.13179
  Sterimol/B4: 9.58593  Sterimol/L: 18.7075 
 
 Surface and Volume Properties
  Accessible surface: 912.148  Positive charged surface: 573.373  Negative charged surface: 338.775  Volume: 523.5
  Hydrophobic surface: 777.466  Hydrophilic surface: 134.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.