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CHEMDIV-ZINC04042658

 MMsINC code: MMs00924082
Type: Neutral
Formula: C17H16O5
SMILES:   O1c2c(cc3c(oc(C)c3C)c2C)C(C)=C(CC(O)=O)C1=O
InChI:   InChI=1/C17H16O5/c1-7-10(4)21-15-9(3)16-12(5-11(7)15)8(2)13(6-14(18)19)17(20)22-16/h5H,6H2,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.31 g/mol  logS: -5.06841  SlogP: 3.52526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394438  Sterimol/B1: 2.04059  Sterimol/B2: 2.72146  Sterimol/B3: 3.47739
  Sterimol/B4: 7.73512  Sterimol/L: 15.5105 
 
 Surface and Volume Properties
  Accessible surface: 522.442  Positive charged surface: 311.102  Negative charged surface: 205.534  Volume: 276.125
  Hydrophobic surface: 380.417  Hydrophilic surface: 142.025
 
 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


MMs00924083
CHEMDIV-ZINC04042658