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CHEMBLOCK-ZINC00062087

 MMsINC code: MMs00492380
Type: Ionized
Formula: C10H20NO+
SMILES:   O=C1C[NH+](CCC1C)C(C)(C)C
InChI:   InChI=1/C10H19NO/c1-8-5-6-11(7-9(8)12)10(2,3)4/h8H,5-7H2,1-4H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=40.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.276 g/mol  logS: -1.21132  SlogP: 0.2787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16639  Sterimol/B1: 3.16187  Sterimol/B2: 3.64297  Sterimol/B3: 3.72056
  Sterimol/B4: 3.96977  Sterimol/L: 11.1384 
 
 Surface and Volume Properties
  Accessible surface: 384.241  Positive charged surface: 284.891  Negative charged surface: 99.3501  Volume: 194.875
  Hydrophobic surface: 268.506  Hydrophilic surface: 115.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00492379
CHEMBLOCK-ZINC00062087