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CHEMBRIDGE-ZINC00474477

 MMsINC code: MMs00628468
Type: Neutral
Formula: C13H17NO2
SMILES:   O1CCCC1C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C13H17NO2/c1-10(11-6-3-2-4-7-11)14-13(15)12-8-5-9-16-12/h2-4,6-7,10,12H,5,8-9H2,1H3,(H,14,15)/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.55324  SlogP: 2.1383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908284  Sterimol/B1: 2.14787  Sterimol/B2: 2.25146  Sterimol/B3: 4.56625
  Sterimol/B4: 5.90457  Sterimol/L: 14.1326 
 
 Surface and Volume Properties
  Accessible surface: 460.87  Positive charged surface: 303.845  Negative charged surface: 157.025  Volume: 226
  Hydrophobic surface: 392.485  Hydrophilic surface: 68.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.