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ENAMINE-ZINC05042833

MMsINC code: MMs01578173

Type: Neutral
Formula: C20H21NO5
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(OCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C20H21NO5/c22-16-14-3-1-2-4-15(14)17(23)21(16)11-26-18(24)19-6-12-5-13(7-19)9-20(25,8-12)10-19/h1-4,12-13,25H,5-11H2/t12-,13+,19+,20-

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Potential Energy
Epot(MMFF94)=70.4571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -3.60015  SlogP: 2.1146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113813  Sterimol/B1: 3.23093  Sterimol/B2: 3.3411  Sterimol/B3: 4.61542
  Sterimol/B4: 5.89851  Sterimol/L: 15.5769 
 
 Surface and Volume Properties
  Accessible surface: 563.698  Positive charged surface: 375.415  Negative charged surface: 188.283  Volume: 319.5
  Hydrophobic surface: 430.449  Hydrophilic surface: 133.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.