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NCID-ZINC05707532

 MMsINC code: MMs02488400
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)=5.86552 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: 0.049973  Sterimol/B1: 2.95668  Sterimol/B2: 3.04269  Sterimol/B3: 3.43568
  Sterimol/B4: 8.75724  Sterimol/L: 16.4646 
 
 Surface and Volume Properties
  Accessible surface: 574.956  Positive charged surface: 474.598  Negative charged surface: 100.358  Volume: 296.375
  Hydrophobic surface: 464.761  Hydrophilic surface: 110.195
 
 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:


MMs02488399
NCID-ZINC05707532