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PUBCHEM-ZINC00896601

 MMsINC code: MMs02741766
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)=52.5614 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: 0.140762  Sterimol/B1: 2.99581  Sterimol/B2: 3.45053  Sterimol/B3: 3.6954
  Sterimol/B4: 4.58615  Sterimol/L: 10.0249 
 
 Surface and Volume Properties
  Accessible surface: 319.153  Positive charged surface: 189.807  Negative charged surface: 129.346  Volume: 142
  Hydrophobic surface: 185.985  Hydrophilic surface: 133.168
 
 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.