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ASINEX-ZINC01381228

 MMsINC code: MMs00253059
Type: Neutral
Formula: C12H15NO4
SMILES:   o1cccc1C(OCC(=O)NC1CCCC1)=O
InChI:   InChI=1/C12H15NO4/c14-11(13-9-4-1-2-5-9)8-17-12(15)10-6-3-7-16-10/h3,6-7,9H,1-2,4-5,8H2,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.64667  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0406299  Sterimol/B1: 3.23484  Sterimol/B2: 3.56677  Sterimol/B3: 3.66287
  Sterimol/B4: 4.07613  Sterimol/L: 16.4388 
 
 Surface and Volume Properties
  Accessible surface: 483.359  Positive charged surface: 303.155  Negative charged surface: 180.204  Volume: 225
  Hydrophobic surface: 382.794  Hydrophilic surface: 100.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.