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PUBCHEM-ZINC05819548

 MMsINC code: MMs03398650
Type: Neutral
Formula: C10H10O2
SMILES:   OC(=O)\C=C\C#CC#CCCC
InChI:   InChI=1/C10H10O2/c1-2-3-4-5-6-7-8-9-10(11)12/h8-9H,2-3H2,1H3,(H,11,12)/b9-8+

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Potential Energy
Epot(MMFF94)=-1.62858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -3.29993  SlogP: 1.43412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108585  Sterimol/B1: 2.37473  Sterimol/B2: 2.37606  Sterimol/B3: 3.01005
  Sterimol/B4: 3.07978  Sterimol/L: 16.2903 
 
 Surface and Volume Properties
  Accessible surface: 428.708  Positive charged surface: 219.955  Negative charged surface: 153.583  Volume: 175.25
  Hydrophobic surface: 285.502  Hydrophilic surface: 143.206
 
 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


MMs03398651
PUBCHEM-ZINC05819548