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NCID-ZINC00480926

 MMsINC code: MMs02217176
Type: Neutral
Formula: C15H12O2
SMILES:   OC(=O)C1c2c(cc(cc2)C)-c2c1cccc2
InChI:   InChI=1/C15H12O2/c1-9-6-7-12-13(8-9)10-4-2-3-5-11(10)14(12)15(16)17/h2-8,14H,1H3,(H,16,17)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.259 g/mol  logS: -4.31301  SlogP: 3.19192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449219  Sterimol/B1: 2.8694  Sterimol/B2: 3.20304  Sterimol/B3: 3.99106
  Sterimol/B4: 5.79048  Sterimol/L: 12.6325 
 
 Surface and Volume Properties
  Accessible surface: 430.781  Positive charged surface: 237.29  Negative charged surface: 183.158  Volume: 220.625
  Hydrophobic surface: 349.057  Hydrophilic surface: 81.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02217177
NCID-ZINC00480926