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SPECS-ZINC04610771

 MMsINC code: MMs03939626
Type: Neutral
Formula: C20H23NO5
SMILES:   O1C2C3C(C(C(C3)C2)C(=O)Nc2ccc(cc2)C(OCC(C)C)=O)C1=O
InChI:   InChI=1/C20H23NO5/c1-10(2)9-25-19(23)11-3-5-13(6-4-11)21-18(22)16-12-7-14-15(8-12)26-20(24)17(14)16/h3-6,10,12,14-17H,7-9H2,1-2H3,(H,21,22)/t12-,14+,15-,16+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.406 g/mol  logS: -3.6233  SlogP: 2.6355  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357299  Sterimol/B1: 2.3755  Sterimol/B2: 3.17711  Sterimol/B3: 4.11711
  Sterimol/B4: 6.29072  Sterimol/L: 19.2675 
 
 Surface and Volume Properties
  Accessible surface: 611.539  Positive charged surface: 407.865  Negative charged surface: 203.673  Volume: 338.5
  Hydrophobic surface: 450.547  Hydrophilic surface: 160.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.