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PUBCHEM-ZINC04097347

 MMsINC code: MMs03090375
Type: Neutral
Formula: C8H10O2
SMILES:   OC1C(=CC=CC1O)C=C
InChI:   InChI=1/C8H10O2/c1-2-6-4-3-5-7(9)8(6)10/h2-5,7-10H,1H2/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.16521  SlogP: 0.3904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217013  Sterimol/B1: 3.10632  Sterimol/B2: 3.10911  Sterimol/B3: 3.84439
  Sterimol/B4: 4.36316  Sterimol/L: 10.1027 
 
 Surface and Volume Properties
  Accessible surface: 323.013  Positive charged surface: 195.513  Negative charged surface: 127.5  Volume: 142
  Hydrophobic surface: 188.543  Hydrophilic surface: 134.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.