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NCID-ZINC04743472

 MMsINC code: MMs02399522
Type: Neutral
Formula: C7H13NO6
SMILES:   OC(C(NC=O)C=O)C(O)C(O)CO
InChI:   InChI=1/C7H13NO6/c9-1-4(8-3-11)6(13)7(14)5(12)2-10/h1,3-7,10,12-14H,2H2,(H,8,11)/t4-,5-,6-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=64.0605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.182 g/mol  logS: 1.11822  SlogP: -3.6251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123917  Sterimol/B1: 2.9063  Sterimol/B2: 3.56808  Sterimol/B3: 3.69593
  Sterimol/B4: 3.84859  Sterimol/L: 12.9379 
 
 Surface and Volume Properties
  Accessible surface: 386.023  Positive charged surface: 261.965  Negative charged surface: 124.058  Volume: 176.25
  Hydrophobic surface: 110.955  Hydrophilic surface: 275.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.