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ACROSORGANICS-ZINC01626894

 MMsINC code: MMs00009946
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1CC2[N+]([O-])(C(C1)CC2)C
InChI:   InChI=1/C8H15NO2/c1-9(11)6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8+,9-

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Potential Energy
Epot(MMFF94)=94.1952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: -0.72394  SlogP: 0.6165  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.621483  Sterimol/B1: 3.54932  Sterimol/B2: 3.8776  Sterimol/B3: 3.99757
  Sterimol/B4: 4.10041  Sterimol/L: 8.33856 
 
 Surface and Volume Properties
  Accessible surface: 321.928  Positive charged surface: 245.797  Negative charged surface: 76.1315  Volume: 152.375
  Hydrophobic surface: 259.215  Hydrophilic surface: 62.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.