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NCID-ZINC01600595

 MMsINC code: MMs02253702
Type: Neutral
Formula: C13H12O2
SMILES:   OC(=O)c1c2c(cccc2)c(cc1)CC
InChI:   InChI=1/C13H12O2/c1-2-9-7-8-12(13(14)15)11-6-4-3-5-10(9)11/h3-8H,2H2,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.237 g/mol  logS: -4.2213  SlogP: 3.10037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537043  Sterimol/B1: 2.08689  Sterimol/B2: 3.45349  Sterimol/B3: 3.65686
  Sterimol/B4: 6.0419  Sterimol/L: 11.9363 
 
 Surface and Volume Properties
  Accessible surface: 393.089  Positive charged surface: 224.647  Negative charged surface: 157.906  Volume: 199.75
  Hydrophobic surface: 284.617  Hydrophilic surface: 108.472
 
 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


MMs02253703
NCID-ZINC01600595