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PUBCHEM-ZINC02030977

 MMsINC code: MMs02858925
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)NC)c1cc(ccc1)C(CCC)C
InChI:   InChI=1/C13H19NO2/c1-4-6-10(2)11-7-5-8-12(9-11)16-13(15)14-3/h5,7-10H,4,6H2,1-3H3,(H,14,15)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.4769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -4.10706  SlogP: 3.3084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0770406  Sterimol/B1: 2.53067  Sterimol/B2: 2.96392  Sterimol/B3: 5.08555
  Sterimol/B4: 5.43515  Sterimol/L: 16.2409 
 
 Surface and Volume Properties
  Accessible surface: 487.021  Positive charged surface: 355.234  Negative charged surface: 131.787  Volume: 234.125
  Hydrophobic surface: 377.061  Hydrophilic surface: 109.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.