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PUBCHEM-ZINC04097479

 MMsINC code: MMs03090435
Type: Ionized
Formula: C7H13O7-
SMILES:   O1C(O)(CO)C([O-])C(O)C(O)C1CO
InChI:   InChI=1/C7H13O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-11,13H,1-2H2/q-1/t3-,4-,5+,6+,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.174 g/mol  logS: 1.20574  SlogP: -3.4207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201416  Sterimol/B1: 2.86734  Sterimol/B2: 3.28466  Sterimol/B3: 3.67682
  Sterimol/B4: 6.66877  Sterimol/L: 9.85235 
 
 Surface and Volume Properties
  Accessible surface: 354.485  Positive charged surface: 230.117  Negative charged surface: 124.367  Volume: 168.375
  Hydrophobic surface: 149.728  Hydrophilic surface: 204.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 1  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:


MMs03090434
PUBCHEM-ZINC04097479