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CHEMBRIDGE-ZINC04320489

 MMsINC code: MMs00768296
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+/m0/s1

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Potential Energy
Epot(MMFF94)=45.1533 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: 0.0753657  Sterimol/B1: 2.05276  Sterimol/B2: 3.25049  Sterimol/B3: 3.58678
  Sterimol/B4: 9.20108  Sterimol/L: 16.456 
 
 Surface and Volume Properties
  Accessible surface: 604.724  Positive charged surface: 496.838  Negative charged surface: 107.886  Volume: 336.75
  Hydrophobic surface: 508.921  Hydrophilic surface: 95.803
 
 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:


MMs00768295
CHEMBRIDGE-ZINC04320489