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MAYBRIDGE-ZINC00082544

 MMsINC code: MMs02129121
Type: Neutral
Formula: C10H10O2
SMILES:   OC=1C(=O)C=CC=CC=1C(C)=C
InChI:   InChI=1/C10H10O2/c1-7(2)8-5-3-4-6-9(11)10(8)12/h3-6H,1H2,2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.188 g/mol  logS: -2.41194  SlogP: 2.0697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104146  Sterimol/B1: 2.42003  Sterimol/B2: 3.43548  Sterimol/B3: 4.06417
  Sterimol/B4: 5.16192  Sterimol/L: 10.3004 
 
 Surface and Volume Properties
  Accessible surface: 349.777  Positive charged surface: 198.196  Negative charged surface: 150.373  Volume: 164
  Hydrophobic surface: 249.796  Hydrophilic surface: 99.981
 
 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: no related molecules available.