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CHEMBRIDGE-ZINC04320488

 MMsINC code: MMs00768294
Type: Ionized
Formula: C18H36NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C18H35NO2/c1-13(2)17-9-8-14(3)10-18(17)21-12-16(20)11-19-15-6-4-5-7-15/h13-20H,4-12H2,1-3H3/p+1/t14-,16-,17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=47.3847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.491 g/mol  logS: -3.44768  SlogP: 2.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775786  Sterimol/B1: 2.29847  Sterimol/B2: 2.96193  Sterimol/B3: 4.17346
  Sterimol/B4: 8.10041  Sterimol/L: 16.3633 
 
 Surface and Volume Properties
  Accessible surface: 595.885  Positive charged surface: 487.001  Negative charged surface: 108.884  Volume: 338.25
  Hydrophobic surface: 505.431  Hydrophilic surface: 90.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs00768293
CHEMBRIDGE-ZINC04320488