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CHEMBRIDGE-ZINC00474480

 MMsINC code: MMs00628471
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7688 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: 0.0913419  Sterimol/B1: 2.1204  Sterimol/B2: 2.26483  Sterimol/B3: 4.47011
  Sterimol/B4: 6.00345  Sterimol/L: 14.1217 
 
 Surface and Volume Properties
  Accessible surface: 462.019  Positive charged surface: 301.209  Negative charged surface: 160.811  Volume: 224.5
  Hydrophobic surface: 391.96  Hydrophilic surface: 70.059
 
 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.