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ACROSORGANICS-ZINC02559038

 MMsINC code: MMs00014279
Type: Neutral
Formula: C8H15NO
SMILES:   OCC1C2CC(CC2)C1N
InChI:   InChI=1/C8H15NO/c9-8-6-2-1-5(3-6)7(8)4-10/h5-8,10H,1-4,9H2/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=54.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.214 g/mol  logS: -0.52479  SlogP: 0.3521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.432411  Sterimol/B1: 2.25908  Sterimol/B2: 2.69036  Sterimol/B3: 4.62203
  Sterimol/B4: 4.95361  Sterimol/L: 9.30455 
 
 Surface and Volume Properties
  Accessible surface: 324.556  Positive charged surface: 267.821  Negative charged surface: 56.7351  Volume: 149.625
  Hydrophobic surface: 235.483  Hydrophilic surface: 89.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00014280
ACROSORGANICS-ZINC02559038