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NCID-ZINC04403330

 MMsINC code: MMs02384709
Type: Ionized
Formula: C7H13O7-
SMILES:   OC(C(O)C(O)C(=O)[O-])C(O)C(O)C
InChI:   InChI=1/C7H14O7/c1-2(8)3(9)4(10)5(11)6(12)7(13)14/h2-6,8-12H,1H3,(H,13,14)/p-1/t2-,3-,4+,5+,6+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.174 g/mol  logS: 0.83866  SlogP: -4.4393  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114997  Sterimol/B1: 3.17616  Sterimol/B2: 3.28294  Sterimol/B3: 3.73997
  Sterimol/B4: 3.80893  Sterimol/L: 12.6621 
 
 Surface and Volume Properties
  Accessible surface: 378.609  Positive charged surface: 227.342  Negative charged surface: 151.268  Volume: 171
  Hydrophobic surface: 121.116  Hydrophilic surface: 257.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 2  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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Parent related molecule:


MMs02384708
NCID-ZINC04403330