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PUBCHEM-ZINC06118373

MMsINC code: MMs03547396

Type: Neutral
Formula: C15H10O3
SMILES:   Oc1cc2c(cc1C(O)=O)ccc1c2cccc1
InChI:   InChI=1/C15H10O3/c16-14-8-12-10(7-13(14)15(17)18)6-5-9-3-1-2-4-11(9)12/h1-8,16H,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.242 g/mol  logS: -4.74809  SlogP: 3.3968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00243942  Sterimol/B1: 2.14498  Sterimol/B2: 2.18792  Sterimol/B3: 3.89334
  Sterimol/B4: 5.0319  Sterimol/L: 13.9397 
 
 Surface and Volume Properties
  Accessible surface: 431.858  Positive charged surface: 217.376  Negative charged surface: 192.339  Volume: 220.75
  Hydrophobic surface: 297.95  Hydrophilic surface: 133.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03547397
PUBCHEM-ZINC06118373