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PUBCHEM-ZINC06904433

 MMsINC code: MMs03895160
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/t8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=23.3778 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: 0.187315  Sterimol/B1: 2.53767  Sterimol/B2: 3.28054  Sterimol/B3: 3.96648
  Sterimol/B4: 5.93304  Sterimol/L: 10.5923 
 
 Surface and Volume Properties
  Accessible surface: 384.682  Positive charged surface: 326.532  Negative charged surface: 58.1499  Volume: 187.25
  Hydrophobic surface: 224.447  Hydrophilic surface: 160.235
 
 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:


MMs03895159
PUBCHEM-ZINC06904433