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NCID-ZINC01871907

 MMsINC code: MMs02376574
Type: Neutral
Formula: C15H12O2
SMILES:   OC(=O)C=1c2c(CCC=1)ccc1c2cccc1
InChI:   InChI=1/C15H12O2/c16-15(17)13-7-3-5-11-9-8-10-4-1-2-6-12(10)14(11)13/h1-2,4,6-9H,3,5H2,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.35 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -4.44026  SlogP: 3.25397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469537  Sterimol/B1: 2.92055  Sterimol/B2: 3.53554  Sterimol/B3: 4.83781
  Sterimol/B4: 5.62612  Sterimol/L: 12.0514 
 
 Surface and Volume Properties
  Accessible surface: 419.215  Positive charged surface: 228.12  Negative charged surface: 180.305  Volume: 216.125
  Hydrophobic surface: 323.781  Hydrophilic surface: 95.434
 
 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


MMs02376575
NCID-ZINC01871907