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CHEMDIV-ZINC02120343

 MMsINC code: MMs00870889
Type: Neutral
Formula: C22H18O5
SMILES:   O1c2c(cc3c(occ3-c3ccc(cc3)C)c2)C(C)=C(CCC(O)=O)C1=O
InChI:   InChI=1/C22H18O5/c1-12-3-5-14(6-4-12)18-11-26-19-10-20-16(9-17(18)19)13(2)15(22(25)27-20)7-8-21(23)24/h3-6,9-11H,7-8H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.381 g/mol  logS: -7.2163  SlogP: 4.96552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034691  Sterimol/B1: 2.39687  Sterimol/B2: 3.04822  Sterimol/B3: 3.14061
  Sterimol/B4: 8.78187  Sterimol/L: 17.3026 
 
 Surface and Volume Properties
  Accessible surface: 613.06  Positive charged surface: 327.302  Negative charged surface: 281.048  Volume: 337.125
  Hydrophobic surface: 447.495  Hydrophilic surface: 165.565
 
 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


MMs00870890
CHEMDIV-ZINC02120343