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CHEMSTAR-ZINC00402497

 MMsINC code: MMs01074997
Type: Neutral
Formula: C15H10O2
SMILES:   OC(=O)c1c2c(c3c(c1)cccc3)cccc2
InChI:   InChI=1/C15H10O2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.243 g/mol  logS: -5.11004  SlogP: 3.6912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000197875  Sterimol/B1: 2.10791  Sterimol/B2: 2.1117  Sterimol/B3: 4.96967
  Sterimol/B4: 5.92497  Sterimol/L: 11.5402 
 
 Surface and Volume Properties
  Accessible surface: 412.987  Positive charged surface: 199.388  Negative charged surface: 191.457  Volume: 214.5
  Hydrophobic surface: 325.634  Hydrophilic surface: 87.353
 
 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


MMs01074998
CHEMSTAR-ZINC00402497