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ALFAAESAR-ZINC00160992

MMsINC code: MMs00020433

Type: Neutral
Formula: C12H12O2
SMILES:   O(C)c1c2c(cc(OC)cc2)ccc1
InChI:   InChI=1/C12H12O2/c1-13-10-6-7-11-9(8-10)4-3-5-12(11)14-2/h3-8H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.6991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.226 g/mol  logS: -3.36352  SlogP: 2.857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137865  Sterimol/B1: 2.37457  Sterimol/B2: 2.37648  Sterimol/B3: 3.67053
  Sterimol/B4: 5.38641  Sterimol/L: 12.7301 
 
 Surface and Volume Properties
  Accessible surface: 402.923  Positive charged surface: 280.148  Negative charged surface: 110.847  Volume: 191.625
  Hydrophobic surface: 388.707  Hydrophilic surface: 14.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.