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PUBCHEM-ZINC02014826

 MMsINC code: MMs02851267
Type: Neutral
Formula: C17H20O6
SMILES:   O1Cc2c(c(O)c(C\C=C(/CCC(O)=O)\C)c(OC)c2C)C1=O
InChI:   InChI=1/C17H20O6/c1-9(5-7-13(18)19)4-6-11-15(20)14-12(8-23-17(14)21)10(2)16(11)22-3/h4,20H,5-8H2,1-3H3,(H,18,19)/b9-4-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.341 g/mol  logS: -2.99574  SlogP: 2.99959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132077  Sterimol/B1: 2.41755  Sterimol/B2: 3.2208  Sterimol/B3: 4.75431
  Sterimol/B4: 6.93665  Sterimol/L: 14.5293 
 
 Surface and Volume Properties
  Accessible surface: 537.251  Positive charged surface: 364.351  Negative charged surface: 172.9  Volume: 296.75
  Hydrophobic surface: 319.592  Hydrophilic surface: 217.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02851268
PUBCHEM-ZINC02014826