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PUBCHEM-ZINC05834204

 MMsINC code: MMs03407088
Type: Ionized
Formula: C9H20NO+
SMILES:   O1C(C[NH+](CC1C)CCC)C
InChI:   InChI=1/C9H19NO/c1-4-5-10-6-8(2)11-9(3)7-10/h8-9H,4-7H2,1-3H3/p+1/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=40.8992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.93892  SlogP: 0.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144947  Sterimol/B1: 2.93335  Sterimol/B2: 3.68018  Sterimol/B3: 4.45895
  Sterimol/B4: 4.63945  Sterimol/L: 11.2043 
 
 Surface and Volume Properties
  Accessible surface: 391.944  Positive charged surface: 317.422  Negative charged surface: 74.522  Volume: 186.125
  Hydrophobic surface: 303.041  Hydrophilic surface: 88.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03407087
PUBCHEM-ZINC05834204