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PUBCHEM-ZINC05316978

 MMsINC code: MMs03238532
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(Cc1cc(N)ccc1)CC
InChI:   InChI=1/C11H15NO2/c1-2-9(11(13)14)6-8-4-3-5-10(12)7-8/h3-5,7,9H,2,6,12H2,1H3,(H,13,14)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.73554  SlogP: 1.92207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110323  Sterimol/B1: 2.88181  Sterimol/B2: 3.24167  Sterimol/B3: 3.68425
  Sterimol/B4: 5.61905  Sterimol/L: 12.3106 
 
 Surface and Volume Properties
  Accessible surface: 402.021  Positive charged surface: 268.792  Negative charged surface: 133.229  Volume: 195.5
  Hydrophobic surface: 245.501  Hydrophilic surface: 156.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03238533
PUBCHEM-ZINC05316978