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CHEMBLOCK-ZINC02522366

 MMsINC code: MMs00532803
Type: Ionized
Formula: C9H20NO+
SMILES:   OC1CC(C[NH+](C1)C(C)C)C
InChI:   InChI=1/C9H19NO/c1-7(2)10-5-8(3)4-9(11)6-10/h7-9,11H,4-6H2,1-3H3/p+1/t8-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=25.7393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.67007  SlogP: -0.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153978  Sterimol/B1: 2.46308  Sterimol/B2: 3.1726  Sterimol/B3: 3.2236
  Sterimol/B4: 5.92638  Sterimol/L: 10.8635 
 
 Surface and Volume Properties
  Accessible surface: 374.377  Positive charged surface: 304.499  Negative charged surface: 69.8779  Volume: 182.25
  Hydrophobic surface: 271.393  Hydrophilic surface: 102.984
 
 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:


MMs00532802
CHEMBLOCK-ZINC02522366