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NCID-ZINC05766189

 MMsINC code: MMs02496755
Type: Neutral
Formula: C25H22O7
SMILES:   o1c(ccc1\C=C(/C(O)=O)\c1ccc(OC)cc1)\C=C(\C(OC)=O)/c1ccc(OC)c
c1
InChI:   InChI=1/C25H22O7/c1-29-18-8-4-16(5-9-18)22(24(26)27)14-20-12-13-21(32-20)15-23(25(28)31-3)17-6-10-19(30-2)11-7-17/h4-15H,1-3H3,(H,26,27)/b22-14+,23-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.444 g/mol  logS: -6.30788  SlogP: 4.6356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125803  Sterimol/B1: 2.18581  Sterimol/B2: 3.20627  Sterimol/B3: 5.76283
  Sterimol/B4: 9.64875  Sterimol/L: 15.8611 
 
 Surface and Volume Properties
  Accessible surface: 711.934  Positive charged surface: 501.882  Negative charged surface: 210.052  Volume: 407.25
  Hydrophobic surface: 564.114  Hydrophilic surface: 147.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02496756
NCID-ZINC05766189