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NCID-ZINC01601954

 MMsINC code: MMs02254830
Type: Neutral
Formula: C13H12O2
SMILES:   OC(=O)Cc1c2c(ccc1)c(ccc2)C
InChI:   InChI=1/C13H12O2/c1-9-4-2-7-12-10(8-13(14)15)5-3-6-11(9)12/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)=52.9883 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: 0.0710823  Sterimol/B1: 3.10794  Sterimol/B2: 3.10796  Sterimol/B3: 4.99302
  Sterimol/B4: 5.05044  Sterimol/L: 11.9585 
 
 Surface and Volume Properties
  Accessible surface: 401.882  Positive charged surface: 227.015  Negative charged surface: 166.064  Volume: 199.375
  Hydrophobic surface: 311.812  Hydrophilic surface: 90.07
 
 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


MMs02254831
NCID-ZINC01601954