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PUBCHEM-ZINC02005961

 MMsINC code: MMs02846219
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)c1ncc(cc1)CCC(C)C
InChI:   InChI=1/C11H15NO2/c1-8(2)3-4-9-5-6-10(11(13)14)12-7-9/h5-8H,3-4H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.47041  SlogP: 2.36837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697365  Sterimol/B1: 2.50022  Sterimol/B2: 2.98099  Sterimol/B3: 3.71903
  Sterimol/B4: 4.61648  Sterimol/L: 14.1581 
 
 Surface and Volume Properties
  Accessible surface: 424.646  Positive charged surface: 279.786  Negative charged surface: 144.86  Volume: 200.625
  Hydrophobic surface: 261.645  Hydrophilic surface: 163.001
 
 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


MMs02846220
PUBCHEM-ZINC02005961