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ENAMINE-ZINC03518009

 MMsINC code: MMs01487285
Type: Neutral
Formula: C21H23NO6
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1ccc(OC(C)C)cc1)C
InChI:   InChI=1/C21H23NO6/c1-13(2)27-17-7-5-16(6-8-17)21(24)28-14(3)20(23)22-11-15-4-9-18-19(10-15)26-12-25-18/h4-10,13-14H,11-12H2,1-3H3,(H,22,23)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.416 g/mol  logS: -4.69419  SlogP: 3.3306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361559  Sterimol/B1: 3.42014  Sterimol/B2: 3.71521  Sterimol/B3: 4.27833
  Sterimol/B4: 5.26264  Sterimol/L: 22.5585 
 
 Surface and Volume Properties
  Accessible surface: 700.999  Positive charged surface: 450.32  Negative charged surface: 250.679  Volume: 365
  Hydrophobic surface: 500.739  Hydrophilic surface: 200.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.