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ASINEX-ZINC00096571

 MMsINC code: MMs00074176
Type: Neutral
Formula: C17H14O4
SMILES:   o1c2c(cc(OCc3ccccc3)cc2)c(C(O)=O)c1C
InChI:   InChI=1/C17H14O4/c1-11-16(17(18)19)14-9-13(7-8-15(14)21-11)20-10-12-5-3-2-4-6-12/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)=61.3565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.295 g/mol  logS: -4.93128  SlogP: 4.28482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492262  Sterimol/B1: 3.60639  Sterimol/B2: 3.69412  Sterimol/B3: 4.57619
  Sterimol/B4: 5.29859  Sterimol/L: 16.6184 
 
 Surface and Volume Properties
  Accessible surface: 540.297  Positive charged surface: 287.291  Negative charged surface: 247.47  Volume: 268.125
  Hydrophobic surface: 429.451  Hydrophilic surface: 110.846
 
 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


MMs00074177
ASINEX-ZINC00096571