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AURORAFEINCHEMIE-ZINC04071815

 MMsINC code: MMs00465586
Type: Ionized
Formula: C20H20O8-2
SMILES:   O(C)c1ccc(cc1)COC(C(OCc1ccc(OC)cc1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C20H22O8/c1-25-15-7-3-13(4-8-15)11-27-17(19(21)22)18(20(23)24)28-12-14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3,(H,21,22)(H,23,24)/p-2/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.372 g/mol  logS: -4.02496  SlogP: 0.207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119517  Sterimol/B1: 2.37772  Sterimol/B2: 3.52667  Sterimol/B3: 5.01195
  Sterimol/B4: 9.89741  Sterimol/L: 14.7563 
 
 Surface and Volume Properties
  Accessible surface: 665.234  Positive charged surface: 409.753  Negative charged surface: 255.481  Volume: 359.125
  Hydrophobic surface: 496.254  Hydrophilic surface: 168.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 4  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00465585
AURORAFEINCHEMIE-ZINC04071815