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ENAMINE-ZINC03306539

 MMsINC code: MMs01361445
Type: Neutral
Formula: C13H19NO2
SMILES:   o1cccc1C(=O)CN1CCCCC1CC
InChI:   InChI=1/C13H19NO2/c1-2-11-6-3-4-8-14(11)10-12(15)13-7-5-9-16-13/h5,7,9,11H,2-4,6,8,10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.62238  SlogP: 2.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109367  Sterimol/B1: 2.0848  Sterimol/B2: 2.50432  Sterimol/B3: 4.31924
  Sterimol/B4: 6.89431  Sterimol/L: 13.6368 
 
 Surface and Volume Properties
  Accessible surface: 451.555  Positive charged surface: 298.842  Negative charged surface: 152.713  Volume: 229.625
  Hydrophobic surface: 402.442  Hydrophilic surface: 49.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01361446
ENAMINE-ZINC03306539