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NCID-ZINC05030941

 MMsINC code: MMs02430724
Type: Ionized
Formula: C6H9O6-
SMILES:   OC(C([O-])C(O)CO)C(=O)C=O
InChI:   InChI=1/C6H9O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-11H,2H2/q-1/t4-,5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=29.6254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.132 g/mol  logS: 0.7842  SlogP: -2.7324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1227  Sterimol/B1: 2.24998  Sterimol/B2: 3.49846  Sterimol/B3: 3.55464
  Sterimol/B4: 3.62456  Sterimol/L: 11.615 
 
 Surface and Volume Properties
  Accessible surface: 337.192  Positive charged surface: 188.773  Negative charged surface: 148.418  Volume: 145.5
  Hydrophobic surface: 103.165  Hydrophilic surface: 234.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 1  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02430723
NCID-ZINC05030941