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PUBCHEM-ZINC04095755

 MMsINC code: MMs03089533
Type: Neutral
Formula: C16H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(O)=O)C(CC=O)C1C=C
InChI:   InChI=1/C16H22O10/c1-2-7-8(3-4-17)9(14(22)23)6-24-15(7)26-16-13(21)12(20)11(19)10(5-18)25-16/h2,4,6-8,10-13,15-16,18-21H,1,3,5H2,(H,22,23)/t7-,8+,10-,11-,12+,13-,15+,16+/m1/s1

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Potential Energy
Epot(MMFF94)=101.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.342 g/mol  logS: 0.33923  SlogP: -1.8649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114121  Sterimol/B1: 2.20858  Sterimol/B2: 4.28734  Sterimol/B3: 4.6916
  Sterimol/B4: 7.94075  Sterimol/L: 14.1815 
 
 Surface and Volume Properties
  Accessible surface: 584.049  Positive charged surface: 384.697  Negative charged surface: 199.351  Volume: 319.625
  Hydrophobic surface: 230.908  Hydrophilic surface: 353.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03089534
PUBCHEM-ZINC04095755