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PUBCHEM-ZINC02750932

 MMsINC code: MMs02916651
Type: Neutral
Formula: C10H13NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)N
InChI:   InChI=1/C10H13NO2/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h3-6H,2,7H2,1H3,(H2,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -2.21636  SlogP: 1.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0163598  Sterimol/B1: 2.3752  Sterimol/B2: 2.37618  Sterimol/B3: 2.62088
  Sterimol/B4: 5.09174  Sterimol/L: 13.9785 
 
 Surface and Volume Properties
  Accessible surface: 400.737  Positive charged surface: 259.025  Negative charged surface: 141.712  Volume: 182.125
  Hydrophobic surface: 268.166  Hydrophilic surface: 132.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.