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PUBCHEM-ZINC05761926

 MMsINC code: MMs03375240
Type: Neutral
Formula: C10H16O2
SMILES:   O1C(CCCC1=O)C\C=C\CC
InChI:   InChI=1/C10H16O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h3-4,9H,2,5-8H2,1H3/b4-3+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=18.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -1.97023  SlogP: 2.4384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0900843  Sterimol/B1: 2.34633  Sterimol/B2: 3.91434  Sterimol/B3: 4.11208
  Sterimol/B4: 4.18506  Sterimol/L: 12.6149 
 
 Surface and Volume Properties
  Accessible surface: 401.761  Positive charged surface: 280.098  Negative charged surface: 121.662  Volume: 182.375
  Hydrophobic surface: 301.376  Hydrophilic surface: 100.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.