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CHEMDIV-ZINC02091194

 MMsINC code: MMs00870595
Type: Neutral
Formula: C20H13FO5
SMILES:   Fc1ccc(cc1)-c1c2c(oc1)cc1OC(=O)C(CC(O)=O)=C(c1c2)C
InChI:   InChI=1/C20H13FO5/c1-10-13-6-15-16(11-2-4-12(21)5-3-11)9-25-17(15)8-18(13)26-20(24)14(10)7-19(22)23/h2-6,8-9H,7H2,1H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.317 g/mol  logS: -7.15544  SlogP: 4.4061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448555  Sterimol/B1: 2.29824  Sterimol/B2: 3.10473  Sterimol/B3: 3.96368
  Sterimol/B4: 7.26589  Sterimol/L: 15.7855 
 
 Surface and Volume Properties
  Accessible surface: 559.839  Positive charged surface: 278.921  Negative charged surface: 276.029  Volume: 305.25
  Hydrophobic surface: 403.822  Hydrophilic surface: 156.017
 
 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


MMs00870596
CHEMDIV-ZINC02091194