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ACROSORGANICS-ZINC02559038

 MMsINC code: MMs00014280
Type: Ionized
Formula: C8H16NO+
SMILES:   OCC1C2CC(CC2)C1[NH3+]
InChI:   InChI=1/C8H15NO/c9-8-6-2-1-5(3-6)7(8)4-10/h5-8,10H,1-4,9H2/p+1/t5-,6+,7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=26.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.222 g/mol  logS: -0.5004  SlogP: -0.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.406166  Sterimol/B1: 2.30554  Sterimol/B2: 2.75152  Sterimol/B3: 4.73841
  Sterimol/B4: 4.90825  Sterimol/L: 9.22718 
 
 Surface and Volume Properties
  Accessible surface: 325.102  Positive charged surface: 282.712  Negative charged surface: 42.3903  Volume: 151.5
  Hydrophobic surface: 236.269  Hydrophilic surface: 88.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00014279
ACROSORGANICS-ZINC02559038