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PUBCHEM-ZINC06634239

 MMsINC code: MMs03830986
Type: Ionized
Formula: C10H15O7-
SMILES:   O1C2OC(OC2C(O)C1C(O)CC(=O)[O-])(C)C
InChI:   InChI=1/C10H16O7/c1-10(2)16-8-6(14)7(15-9(8)17-10)4(11)3-5(12)13/h4,6-9,11,14H,3H2,1-2H3,(H,12,13)/p-1/t4-,6-,7+,8+,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.8114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.223 g/mol  logS: -0.64038  SlogP: -2.2754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133646  Sterimol/B1: 2.71577  Sterimol/B2: 2.98591  Sterimol/B3: 4.46699
  Sterimol/B4: 4.72717  Sterimol/L: 13.5785 
 
 Surface and Volume Properties
  Accessible surface: 423.169  Positive charged surface: 258.04  Negative charged surface: 165.129  Volume: 205
  Hydrophobic surface: 202.85  Hydrophilic surface: 220.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs03830985
PUBCHEM-ZINC06634239