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NCID-ZINC04683085

 MMsINC code: MMs02392726
Type: Neutral
Formula: C8H10O2
SMILES:   OC(=O)\C=C\C=C\C=C/C
InChI:   InChI=1/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2-7H,1H3,(H,9,10)/b3-2-,5-4+,7-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.5491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -2.67845  SlogP: 1.7595  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00803814  Sterimol/B1: 2.37482  Sterimol/B2: 2.37566  Sterimol/B3: 2.38424
  Sterimol/B4: 4.5891  Sterimol/L: 13.135 
 
 Surface and Volume Properties
  Accessible surface: 361.286  Positive charged surface: 189.928  Negative charged surface: 171.359  Volume: 148.625
  Hydrophobic surface: 239.668  Hydrophilic surface: 121.618
 
 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


MMs02392727
NCID-ZINC04683085