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NCID-ZINC01580299

 MMsINC code: MMs02237917
Type: Ionized
Formula: C7H16NO+
SMILES:   OC(C)C1[NH2+]CCCC1
InChI:   InChI=1/C7H15NO/c1-6(9)7-4-2-3-5-8-7/h6-9H,2-5H2,1H3/p+1/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=10.5686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.21191  SlogP: -0.5169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192301  Sterimol/B1: 2.56711  Sterimol/B2: 3.48552  Sterimol/B3: 3.83773
  Sterimol/B4: 4.11204  Sterimol/L: 10.2872 
 
 Surface and Volume Properties
  Accessible surface: 322.399  Positive charged surface: 274.423  Negative charged surface: 47.9757  Volume: 146.5
  Hydrophobic surface: 237.591  Hydrophilic surface: 84.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02237916
NCID-ZINC01580299