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ASINEX-ZINC04832473

 MMsINC code: MMs00375541
Type: Neutral
Formula: C25H22O4
SMILES:   O(C(=O)C1C(C(C(O)=O)C1c1ccccc1)c1ccccc1)c1ccccc1C
InChI:   InChI=1/C25H22O4/c1-16-10-8-9-15-19(16)29-25(28)23-20(17-11-4-2-5-12-17)22(24(26)27)21(23)18-13-6-3-7-14-18/h2-15,20-23H,1H3,(H,26,27)/t20-,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -4.95701  SlogP: 4.79862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124077  Sterimol/B1: 2.44837  Sterimol/B2: 2.99815  Sterimol/B3: 4.69551
  Sterimol/B4: 9.25021  Sterimol/L: 16.0725 
 
 Surface and Volume Properties
  Accessible surface: 615.376  Positive charged surface: 326.588  Negative charged surface: 259.784  Volume: 371.5
  Hydrophobic surface: 524.09  Hydrophilic surface: 91.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00375542
ASINEX-ZINC04832473