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PUBCHEM-ZINC06534977

 MMsINC code: MMs03786263
Type: Neutral
Formula: C13H19NO2
SMILES:   Oc1cc(ccc1)C(O)CNC1CCCC1
InChI:   InChI=1/C13H19NO2/c15-12-7-3-4-10(8-12)13(16)9-14-11-5-1-2-6-11/h3-4,7-8,11,13-16H,1-2,5-6,9H2/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.51681  SlogP: 2.0533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679934  Sterimol/B1: 2.49997  Sterimol/B2: 2.96126  Sterimol/B3: 4.32774
  Sterimol/B4: 5.22796  Sterimol/L: 14.2441 
 
 Surface and Volume Properties
  Accessible surface: 471.337  Positive charged surface: 325.748  Negative charged surface: 145.589  Volume: 230.5
  Hydrophobic surface: 371.692  Hydrophilic surface: 99.645
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03786264
PUBCHEM-ZINC06534977