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PUBCHEM-ZINC03617632

 MMsINC code: MMs03023549
Type: Neutral
Formula: C16H14O3
SMILES:   OC(=O)C(C)c1ccc(cc1)C(=O)c1ccccc1
InChI:   InChI=1/C16H14O3/c1-11(16(18)19)12-7-9-14(10-8-12)15(17)13-5-3-2-4-6-13/h2-11H,1H3,(H,18,19)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.285 g/mol  logS: -3.69033  SlogP: 3.1057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635942  Sterimol/B1: 2.47892  Sterimol/B2: 3.05283  Sterimol/B3: 4.91337
  Sterimol/B4: 5.68495  Sterimol/L: 15.0573 
 
 Surface and Volume Properties
  Accessible surface: 480.386  Positive charged surface: 266.993  Negative charged surface: 213.393  Volume: 247.5
  Hydrophobic surface: 340.664  Hydrophilic surface: 139.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03023550
PUBCHEM-ZINC03617632