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NCID-ZINC05842112

 MMsINC code: MMs02505872
Type: Ionized
Formula: C9H13O6-
SMILES:   O1C(C2OC(OC2C1OC)(C)C)C(=O)[O-]
InChI:   InChI=1/C9H14O6/c1-9(2)14-4-5(7(10)11)13-8(12-3)6(4)15-9/h4-6,8H,1-3H3,(H,10,11)/p-1/t4-,5-,6-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=72.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.197 g/mol  logS: -1.30618  SlogP: -1.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.285674  Sterimol/B1: 3.72347  Sterimol/B2: 3.98385  Sterimol/B3: 4.39792
  Sterimol/B4: 4.72676  Sterimol/L: 9.88289 
 
 Surface and Volume Properties
  Accessible surface: 388.847  Positive charged surface: 264.634  Negative charged surface: 124.213  Volume: 189.125
  Hydrophobic surface: 239.031  Hydrophilic surface: 149.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02505871
NCID-ZINC05842112