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PUBCHEM-ZINC05860970

 MMsINC code: MMs03421951
Type: Ionized
Formula: C8H13O7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OCC
InChI:   InChI=1/C8H14O7/c1-2-14-8-5(11)3(9)4(10)6(15-8)7(12)13/h3-6,8-11H,2H2,1H3,(H,12,13)/p-1/t3-,4-,5+,6-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=52.1436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.185 g/mol  logS: 0.11873  SlogP: -3.4196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198878  Sterimol/B1: 2.34721  Sterimol/B2: 4.34254  Sterimol/B3: 4.90513
  Sterimol/B4: 4.92909  Sterimol/L: 10.406 
 
 Surface and Volume Properties
  Accessible surface: 390.295  Positive charged surface: 242.104  Negative charged surface: 148.191  Volume: 181.5
  Hydrophobic surface: 164.203  Hydrophilic surface: 226.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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:


MMs03421950
PUBCHEM-ZINC05860970