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PUBCHEM-ZINC04203020

 MMsINC code: MMs03099310
Type: Neutral
Formula: C11H13NO2
SMILES:   OC(=O)CN1CCCc2c1cccc2
InChI:   InChI=1/C11H13NO2/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)12/h1-2,4,6H,3,5,7-8H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -1.69377  SlogP: 1.52377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0626542  Sterimol/B1: 2.81359  Sterimol/B2: 2.98579  Sterimol/B3: 3.41922
  Sterimol/B4: 6.22979  Sterimol/L: 11.962 
 
 Surface and Volume Properties
  Accessible surface: 383.975  Positive charged surface: 249.742  Negative charged surface: 134.233  Volume: 188.75
  Hydrophobic surface: 278.435  Hydrophilic surface: 105.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03099311
PUBCHEM-ZINC04203020