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CHEMBRIDGE-ZINC04612457

 MMsINC code: MMs00773030
Type: Neutral
Formula: C13H25NO2
SMILES:   OC(CN(CC1CCC=CC1)CC(O)C)C
InChI:   InChI=1/C13H25NO2/c1-11(15)8-14(9-12(2)16)10-13-6-4-3-5-7-13/h3-4,11-13,15-16H,5-10H2,1-2H3/t11-,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=72.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.348 g/mol  logS: -0.74782  SlogP: 1.4063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153195  Sterimol/B1: 2.30213  Sterimol/B2: 2.86426  Sterimol/B3: 3.93067
  Sterimol/B4: 7.19194  Sterimol/L: 13.2549 
 
 Surface and Volume Properties
  Accessible surface: 475.493  Positive charged surface: 376.323  Negative charged surface: 99.1703  Volume: 246.625
  Hydrophobic surface: 341.889  Hydrophilic surface: 133.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00773031
CHEMBRIDGE-ZINC04612457