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ENAMINE-ZINC03233838

 MMsINC code: MMs01320545
Type: Neutral
Formula: C11H13NO4
SMILES:   o1cccc1C(OCC(=O)N1CCCC1)=O
InChI:   InChI=1/C11H13NO4/c13-10(12-5-1-2-6-12)8-16-11(14)9-4-3-7-15-9/h3-4,7H,1-2,5-6,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -2.13714  SlogP: 1.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201486  Sterimol/B1: 2.7412  Sterimol/B2: 2.95377  Sterimol/B3: 3.64197
  Sterimol/B4: 3.64886  Sterimol/L: 15.498 
 
 Surface and Volume Properties
  Accessible surface: 453.484  Positive charged surface: 287.43  Negative charged surface: 166.054  Volume: 206.375
  Hydrophobic surface: 358.982  Hydrophilic surface: 94.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.