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CHEMBRIDGE-ZINC03864469

 MMsINC code: MMs00755005
Type: Ionized
Formula: C16H34NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C16H33NO2/c1-11(2)15-7-6-13(5)8-16(15)19-10-14(18)9-17-12(3)4/h11-18H,6-10H2,1-5H3/p+1/t13-,14+,15-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=39.2286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.453 g/mol  logS: -3.14618  SlogP: 1.7965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866261  Sterimol/B1: 2.22827  Sterimol/B2: 2.52414  Sterimol/B3: 4.74139
  Sterimol/B4: 8.33573  Sterimol/L: 15.8203 
 
 Surface and Volume Properties
  Accessible surface: 572.081  Positive charged surface: 455.155  Negative charged surface: 116.925  Volume: 313.375
  Hydrophobic surface: 432.571  Hydrophilic surface: 139.51
 
 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:


MMs00755004
CHEMBRIDGE-ZINC03864469