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NCID-ZINC01693239

 MMsINC code: MMs02324794
Type: Neutral
Formula: C13H12O2
SMILES:   OC(=O)Cc1c2c(ccc1C)cccc2
InChI:   InChI=1/C13H12O2/c1-9-6-7-10-4-2-3-5-11(10)12(9)8-13(14)15/h2-7H,8H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.237 g/mol  logS: -3.76755  SlogP: 2.77529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822679  Sterimol/B1: 2.47404  Sterimol/B2: 3.25234  Sterimol/B3: 3.73099
  Sterimol/B4: 5.99652  Sterimol/L: 10.8463 
 
 Surface and Volume Properties
  Accessible surface: 389.241  Positive charged surface: 217.396  Negative charged surface: 164.457  Volume: 199
  Hydrophobic surface: 302.912  Hydrophilic surface: 86.329
 
 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


MMs02324795
NCID-ZINC01693239