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PUBCHEM-ZINC05452783

 MMsINC code: MMs03273376
Type: Ionized
Formula: C14H32NO+
SMILES:   OC(C[NH2+]C(CCC(C)C)CCC(C)C)C
InChI:   InChI=1/C14H31NO/c1-11(2)6-8-14(9-7-12(3)4)15-10-13(5)16/h11-16H,6-10H2,1-5H3/p+1/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=21.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.416 g/mol  logS: -3.60704  SlogP: 2.1716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108033  Sterimol/B1: 3.05219  Sterimol/B2: 3.95764  Sterimol/B3: 4.58416
  Sterimol/B4: 6.25418  Sterimol/L: 14.6485 
 
 Surface and Volume Properties
  Accessible surface: 541.522  Positive charged surface: 431.902  Negative charged surface: 109.62  Volume: 285.25
  Hydrophobic surface: 395.874  Hydrophilic surface: 145.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03273375
PUBCHEM-ZINC05452783