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PUBCHEM-ZINC05764032

 MMsINC code: MMs03377423
Type: Neutral
Formula: C13H19NO2
SMILES:   OC(=O)CC(n1cccc1)C1CCCCC1
InChI:   InChI=1/C13H19NO2/c15-13(16)10-12(14-8-4-5-9-14)11-6-2-1-3-7-11/h4-5,8-9,11-12H,1-3,6-7,10H2,(H,15,16)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=15.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.77424  SlogP: 3.1797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155241  Sterimol/B1: 2.36603  Sterimol/B2: 2.57743  Sterimol/B3: 4.57314
  Sterimol/B4: 7.15316  Sterimol/L: 11.3742 
 
 Surface and Volume Properties
  Accessible surface: 436.199  Positive charged surface: 300.274  Negative charged surface: 135.925  Volume: 229.5
  Hydrophobic surface: 336.431  Hydrophilic surface: 99.768
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03377424
PUBCHEM-ZINC05764032