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AURORAFEINCHEMIE-ZINC04073459

 MMsINC code: MMs00466389
Type: Neutral
Formula: C18H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)CCC
InChI:   InChI=1/C18H22O8/c1-2-3-9-6-14(20)25-12-7-10(4-5-11(9)12)24-18-17(23)16(22)15(21)13(8-19)26-18/h4-7,13,15-19,21-23H,2-3,8H2,1H3/t13-,15-,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.366 g/mol  logS: -3.54427  SlogP: -0.0322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834442  Sterimol/B1: 2.18761  Sterimol/B2: 2.54794  Sterimol/B3: 5.40032
  Sterimol/B4: 7.9603  Sterimol/L: 15.3977 
 
 Surface and Volume Properties
  Accessible surface: 604.179  Positive charged surface: 408.608  Negative charged surface: 195.572  Volume: 325.625
  Hydrophobic surface: 336.337  Hydrophilic surface: 267.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.