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AURORAFEINCHEMIE-ZINC04083604

 MMsINC code: MMs00467511
Type: Ionized
Formula: C9H20NO2+
SMILES:   OCC1CC(CC(C1)CO)C[NH3+]
InChI:   InChI=1/C9H19NO2/c10-4-7-1-8(5-11)3-9(2-7)6-12/h7-9,11-12H,1-6,10H2/p+1/t7-,8+,9-

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Potential Energy
Epot(MMFF94)=21.7631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.264 g/mol  logS: 0.16443  SlogP: -0.7546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112741  Sterimol/B1: 2.71493  Sterimol/B2: 3.11637  Sterimol/B3: 3.20434
  Sterimol/B4: 6.43281  Sterimol/L: 11.1675 
 
 Surface and Volume Properties
  Accessible surface: 389.099  Positive charged surface: 335.028  Negative charged surface: 54.0715  Volume: 187.125
  Hydrophobic surface: 225.384  Hydrophilic surface: 163.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00467510
AURORAFEINCHEMIE-ZINC04083604