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ACROSORGANICS-ZINC02512463

 MMsINC code: MMs00013811
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C1C2CC(CC2)C1N
InChI:   InChI=1/C8H13NO2/c9-7-5-2-1-4(3-5)6(7)8(10)11/h4-7H,1-3,9H2,(H,10,11)/t4-,5+,6-,7+/m0/s1

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Potential Energy
Epot(MMFF94)=62.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.40332  SlogP: 0.4444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.475924  Sterimol/B1: 2.18298  Sterimol/B2: 2.70679  Sterimol/B3: 4.62058
  Sterimol/B4: 5.21709  Sterimol/L: 9.09771 
 
 Surface and Volume Properties
  Accessible surface: 319.452  Positive charged surface: 244.407  Negative charged surface: 75.0451  Volume: 150.25
  Hydrophobic surface: 201.121  Hydrophilic surface: 118.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.