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OTAVA-ZINC01978109

 MMsINC code: MMs02575576
Type: Neutral
Formula: C21H20O8
SMILES:   O1c2c(cc(OC(C(O)=O)C)cc2)C(=O)C=C1c1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C21H20O8/c1-11(21(23)24)28-13-5-6-16-14(9-13)15(22)10-17(29-16)12-7-18(25-2)20(27-4)19(8-12)26-3/h5-11H,1-4H3,(H,23,24)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.383 g/mol  logS: -5.07306  SlogP: 3.1805  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218353  Sterimol/B1: 2.13359  Sterimol/B2: 4.12006  Sterimol/B3: 5.07184
  Sterimol/B4: 6.78077  Sterimol/L: 19.9826 
 
 Surface and Volume Properties
  Accessible surface: 669.528  Positive charged surface: 464.455  Negative charged surface: 205.072  Volume: 358.375
  Hydrophobic surface: 487.374  Hydrophilic surface: 182.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02575577
OTAVA-ZINC01978109