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ENAMINE-ZINC03544038

 MMsINC code: MMs01499694
Type: Neutral
Formula: C24H25NO5
SMILES:   o1c2c(cccc2)c(COCC)c1C(OCC(=O)NC1CCCc2c1cccc2)=O
InChI:   InChI=1/C24H25NO5/c1-2-28-14-19-18-11-5-6-13-21(18)30-23(19)24(27)29-15-22(26)25-20-12-7-9-16-8-3-4-10-17(16)20/h3-6,8,10-11,13,20H,2,7,9,12,14-15H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.466 g/mol  logS: -6.6496  SlogP: 4.68177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498959  Sterimol/B1: 2.38656  Sterimol/B2: 3.53363  Sterimol/B3: 4.3924
  Sterimol/B4: 10.3413  Sterimol/L: 18.7914 
 
 Surface and Volume Properties
  Accessible surface: 724.328  Positive charged surface: 479.751  Negative charged surface: 239.889  Volume: 392
  Hydrophobic surface: 610.136  Hydrophilic surface: 114.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.