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PUBCHEM-ZINC05426726

 MMsINC code: MMs03267184
Type: Neutral
Formula: C8H13NO2
SMILES:   OC(=O)C1NCCC1CC=C
InChI:   InChI=1/C8H13NO2/c1-2-3-6-4-5-9-7(6)8(10)11/h2,6-7,9H,1,3-5H2,(H,10,11)/t6-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=29.1532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 155.197 g/mol  logS: -0.78531  SlogP: 0.6252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147004  Sterimol/B1: 2.63491  Sterimol/B2: 3.3246  Sterimol/B3: 4.11213
  Sterimol/B4: 4.93453  Sterimol/L: 10.2282 
 
 Surface and Volume Properties
  Accessible surface: 352.539  Positive charged surface: 237.826  Negative charged surface: 114.712  Volume: 158.5
  Hydrophobic surface: 186.906  Hydrophilic surface: 165.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.