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ASINEX-ZINC00143134

 MMsINC code: MMs00081955
Type: Neutral
Formula: C12H13NO3
SMILES:   OC(=O)CCC(=O)N1CCc2c1cccc2
InChI:   InChI=1/C12H13NO3/c14-11(5-6-12(15)16)13-8-7-9-3-1-2-4-10(9)13/h1-4H,5-8H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.24 g/mol  logS: -1.42453  SlogP: 1.44047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266465  Sterimol/B1: 2.37968  Sterimol/B2: 2.38142  Sterimol/B3: 2.61193
  Sterimol/B4: 6.67013  Sterimol/L: 13.2132 
 
 Surface and Volume Properties
  Accessible surface: 428.19  Positive charged surface: 270.119  Negative charged surface: 158.071  Volume: 208.25
  Hydrophobic surface: 295.388  Hydrophilic surface: 132.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00081956
ASINEX-ZINC00143134