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PUBCHEM-ZINC06495400

 MMsINC code: MMs03768047
Type: Neutral
Formula: C12H18O10
SMILES:   O1C(C)C(O)C(O)C(OC2OC(=CC(O)C2O)C(O)=O)C1O
InChI:   InChI=1/C12H18O10/c1-3-6(14)8(16)9(11(19)20-3)22-12-7(15)4(13)2-5(21-12)10(17)18/h2-4,6-9,11-16,19H,1H3,(H,17,18)/t3-,4+,6-,7+,8+,9+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=88.0726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.266 g/mol  logS: 0.16246  SlogP: -3.1229  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147799  Sterimol/B1: 3.06787  Sterimol/B2: 3.67197  Sterimol/B3: 4.6677
  Sterimol/B4: 6.59621  Sterimol/L: 13.8572 
 
 Surface and Volume Properties
  Accessible surface: 520.753  Positive charged surface: 366.125  Negative charged surface: 154.628  Volume: 261.125
  Hydrophobic surface: 172.675  Hydrophilic surface: 348.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03768048
PUBCHEM-ZINC06495400