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PUBCHEM-ZINC05541182

 MMsINC code: MMs03302154
Type: Neutral
Formula: C13H17NO2
SMILES:   O1CCCC1C(=O)NCc1ccc(cc1)C
InChI:   InChI=1/C13H17NO2/c1-10-4-6-11(7-5-10)9-14-13(15)12-3-2-8-16-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.69995  SlogP: 2.05662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664233  Sterimol/B1: 2.51739  Sterimol/B2: 2.71854  Sterimol/B3: 4.14453
  Sterimol/B4: 4.68531  Sterimol/L: 15.4567 
 
 Surface and Volume Properties
  Accessible surface: 474.376  Positive charged surface: 323.728  Negative charged surface: 150.647  Volume: 226.875
  Hydrophobic surface: 408.833  Hydrophilic surface: 65.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.