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NCID-ZINC01579259

 MMsINC code: MMs02237117
Type: Ionized
Formula: C15H32NO2+
SMILES:   OC(CC1[NH2+]C(CC1)CC(O)CCC)CCCC
InChI:   InChI=1/C15H31NO2/c1-3-5-7-15(18)11-13-9-8-12(16-13)10-14(17)6-4-2/h12-18H,3-11H2,1-2H3/p+1/t12-,13+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=15.6514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.426 g/mol  logS: -2.48755  SlogP: 1.5731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589809  Sterimol/B1: 3.00753  Sterimol/B2: 3.2787  Sterimol/B3: 3.51944
  Sterimol/B4: 8.28344  Sterimol/L: 17.0716 
 
 Surface and Volume Properties
  Accessible surface: 579.511  Positive charged surface: 474.104  Negative charged surface: 105.407  Volume: 296.5
  Hydrophobic surface: 463.401  Hydrophilic surface: 116.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02237116
NCID-ZINC01579259