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IBS-ZINC02301751

 MMsINC code: MMs01827634
Type: Neutral
Formula: C23H16O5
SMILES:   O1C(=C\C(=C/c2oc(cc2)-c2cc(ccc2)C(O)=O)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C23H16O5/c1-14-5-7-15(8-6-14)21-13-18(23(26)28-21)12-19-9-10-20(27-19)16-3-2-4-17(11-16)22(24)25/h2-13H,1H3,(H,24,25)/b18-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.376 g/mol  logS: -7.68041  SlogP: 4.93452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00143198  Sterimol/B1: 2.10367  Sterimol/B2: 2.51221  Sterimol/B3: 5.27354
  Sterimol/B4: 7.31927  Sterimol/L: 19.5387 
 
 Surface and Volume Properties
  Accessible surface: 635.803  Positive charged surface: 348.564  Negative charged surface: 287.238  Volume: 349.25
  Hydrophobic surface: 502.166  Hydrophilic surface: 133.637
 
 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


MMs01827635
IBS-ZINC02301751