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PUBCHEM-ZINC02016150

 MMsINC code: MMs02852260
Type: Neutral
Formula: C10H13NO2
SMILES:   Oc1cc(NC(=O)CCC)ccc1
InChI:   InChI=1/C10H13NO2/c1-2-4-10(13)11-8-5-3-6-9(12)7-8/h3,5-7,12H,2,4H2,1H3,(H,11,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.94937  SlogP: 2.1308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265584  Sterimol/B1: 2.66684  Sterimol/B2: 2.87973  Sterimol/B3: 3.53423
  Sterimol/B4: 4.26869  Sterimol/L: 13.4954 
 
 Surface and Volume Properties
  Accessible surface: 394.711  Positive charged surface: 264.285  Negative charged surface: 130.426  Volume: 181.625
  Hydrophobic surface: 278.653  Hydrophilic surface: 116.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.