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NCID-ZINC05463281

 MMsINC code: MMs02464437
Type: Ionized
Formula: C14H28NO+
SMILES:   OC1CCCCCCC1C1[NH2+]C(CCC1)C
InChI:   InChI=1/C14H27NO/c1-11-7-6-9-13(15-11)12-8-4-2-3-5-10-14(12)16/h11-16H,2-10H2,1H3/p+1/t11-,12+,13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=21.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.384 g/mol  logS: -2.58805  SlogP: 1.8221  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147932  Sterimol/B1: 2.66124  Sterimol/B2: 3.08542  Sterimol/B3: 4.31931
  Sterimol/B4: 5.85856  Sterimol/L: 12.8297 
 
 Surface and Volume Properties
  Accessible surface: 458.28  Positive charged surface: 387.508  Negative charged surface: 70.7716  Volume: 255.625
  Hydrophobic surface: 404.07  Hydrophilic surface: 54.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02464436
NCID-ZINC05463281