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SIAL-ZINC04831259

 MMsINC code: MMs03926457
Type: Ionized
Formula: C9H13O6-
SMILES:   O1C(C2OC(OCC2OC1C)C)C(=O)[O-]
InChI:   InChI=1/C9H14O6/c1-4-12-3-6-7(14-4)8(9(10)11)15-5(2)13-6/h4-8H,3H2,1-2H3,(H,10,11)/p-1/t4-,5-,6-,7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.197 g/mol  logS: -1.13095  SlogP: -1.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1032  Sterimol/B1: 2.61584  Sterimol/B2: 3.65901  Sterimol/B3: 4.53329
  Sterimol/B4: 5.52722  Sterimol/L: 12.1215 
 
 Surface and Volume Properties
  Accessible surface: 406.321  Positive charged surface: 266.563  Negative charged surface: 139.759  Volume: 187.75
  Hydrophobic surface: 242.015  Hydrophilic surface: 164.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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MMs03926456
SIAL-ZINC04831259