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PUBCHEM-ZINC05134189

 MMsINC code: MMs03209125
Type: Neutral
Formula: C8H15NO2
SMILES:   OC1C2N(CCC2CO)CC1
InChI:   InChI=1/C8H15NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h6-8,10-11H,1-5H2/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=73.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.213 g/mol  logS: 0.1391  SlogP: -0.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251838  Sterimol/B1: 2.42835  Sterimol/B2: 2.79997  Sterimol/B3: 4.17675
  Sterimol/B4: 5.2505  Sterimol/L: 10.0279 
 
 Surface and Volume Properties
  Accessible surface: 333.796  Positive charged surface: 288.808  Negative charged surface: 44.9879  Volume: 156.875
  Hydrophobic surface: 248.522  Hydrophilic surface: 85.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03209126
PUBCHEM-ZINC05134189