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ACROSORGANICS-ZINC02528019

 MMsINC code: MMs00013949
Type: Neutral
Formula: C9H18NO2+
SMILES:   O(C(=O)C(C)=C)CC[N+](C)(C)C
InChI:   InChI=1/C9H18NO2/c1-8(2)9(11)12-7-6-10(3,4)5/h1,6-7H2,2-5H3/q+1

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Potential Energy
Epot(MMFF94)=57.732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.248 g/mol  logS: -0.2794  SlogP: 0.8119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120332  Sterimol/B1: 2.00802  Sterimol/B2: 3.1616  Sterimol/B3: 3.83292
  Sterimol/B4: 5.32556  Sterimol/L: 12.1864 
 
 Surface and Volume Properties
  Accessible surface: 391.828  Positive charged surface: 306.236  Negative charged surface: 85.5912  Volume: 190.125
  Hydrophobic surface: 272.287  Hydrophilic surface: 119.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.