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NCID-ZINC04742586

 MMsINC code: MMs02399143
Type: Neutral
Formula: C16H14O3
SMILES:   OC(=O)c1c(C(=O)c2ccccc2)c(ccc1C)C
InChI:   InChI=1/C16H14O3/c1-10-8-9-11(2)14(16(18)19)13(10)15(17)12-6-4-3-5-7-12/h3-9H,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -4.37493  SlogP: 3.23264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178286  Sterimol/B1: 2.43144  Sterimol/B2: 3.85454  Sterimol/B3: 4.63273
  Sterimol/B4: 7.8754  Sterimol/L: 12.5851 
 
 Surface and Volume Properties
  Accessible surface: 470.329  Positive charged surface: 250.742  Negative charged surface: 219.586  Volume: 248
  Hydrophobic surface: 373.025  Hydrophilic surface: 97.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02399144
NCID-ZINC04742586