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CHEMDIV-ZINC02137399

 MMsINC code: MMs00871069
Type: Neutral
Formula: C22H17FO5
SMILES:   Fc1ccc(cc1)-c1c2c(oc1)c(c1OC(=O)C(CCC(O)=O)=C(c1c2)C)C
InChI:   InChI=1/C22H17FO5/c1-11-15(7-8-19(24)25)22(26)28-21-12(2)20-17(9-16(11)21)18(10-27-20)13-3-5-14(23)6-4-13/h3-6,9-10H,7-8H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.371 g/mol  logS: -7.19783  SlogP: 5.10462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0413467  Sterimol/B1: 2.28443  Sterimol/B2: 3.72653  Sterimol/B3: 3.80511
  Sterimol/B4: 8.05713  Sterimol/L: 16.9882 
 
 Surface and Volume Properties
  Accessible surface: 616.593  Positive charged surface: 326.211  Negative charged surface: 285.493  Volume: 340.5
  Hydrophobic surface: 463.262  Hydrophilic surface: 153.331
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00871070
CHEMDIV-ZINC02137399