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NCID-ZINC04792450

 MMsINC code: MMs02406774
Type: Ionized
Formula: C16H21O12-
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)COC(=O)C)C(OC(=O)C)C(=O)[O-])C(=O)C
InChI:   InChI=1/C16H22O12/c1-7(17)24-6-12(25-8(2)18)13(26-9(3)19)14(27-10(4)20)15(16(22)23)28-11(5)21/h12-15H,6H2,1-5H3,(H,22,23)/p-1/t12-,13-,14+,15+/m1/s1

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Potential Energy
Epot(MMFF94)=35.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.332 g/mol  logS: -1.92448  SlogP: -1.9738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.239307  Sterimol/B1: 3.64322  Sterimol/B2: 4.31799  Sterimol/B3: 4.45236
  Sterimol/B4: 8.00506  Sterimol/L: 14.8336 
 
 Surface and Volume Properties
  Accessible surface: 635.359  Positive charged surface: 346.28  Negative charged surface: 289.079  Volume: 348.875
  Hydrophobic surface: 435.276  Hydrophilic surface: 200.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02406773
NCID-ZINC04792450