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PUBCHEM-ZINC05819338

 MMsINC code: MMs03398440
Type: Neutral
Formula: C10H16O2
SMILES:   OC(=O)\C=C\C(=C/CCC)\CC
InChI:   InChI=1/C10H16O2/c1-3-5-6-9(4-2)7-8-10(11)12/h6-8H,3-5H2,1-2H3,(H,11,12)/b8-7+,9-6-

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Potential Energy
Epot(MMFF94)=18.1239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -3.42179  SlogP: 2.7637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101514  Sterimol/B1: 2.44642  Sterimol/B2: 3.62278  Sterimol/B3: 3.87912
  Sterimol/B4: 5.61953  Sterimol/L: 11.895 
 
 Surface and Volume Properties
  Accessible surface: 408.061  Positive charged surface: 261.154  Negative charged surface: 146.907  Volume: 186.5
  Hydrophobic surface: 252.128  Hydrophilic surface: 155.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03398441
PUBCHEM-ZINC05819338