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PUBCHEM-ZINC02136586

 MMsINC code: MMs02875525
Type: Neutral
Formula: C16H14O3
SMILES:   OC(=O)C(=O)Cc1cc(ccc1)-c1cc(ccc1)C
InChI:   InChI=1/C16H14O3/c1-11-4-2-6-13(8-11)14-7-3-5-12(9-14)10-15(17)16(18)19/h2-9H,10H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -4.6474  SlogP: 2.85819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394514  Sterimol/B1: 2.91928  Sterimol/B2: 3.40622  Sterimol/B3: 4.92304
  Sterimol/B4: 5.20653  Sterimol/L: 15.6137 
 
 Surface and Volume Properties
  Accessible surface: 493.812  Positive charged surface: 255.974  Negative charged surface: 227.491  Volume: 251.375
  Hydrophobic surface: 359.736  Hydrophilic surface: 134.076
 
 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


MMs02875526
PUBCHEM-ZINC02136586