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NCID-ZINC04743473

 MMsINC code: MMs02399523
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)=72.1056 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: 0.123274  Sterimol/B1: 3.15088  Sterimol/B2: 3.17416  Sterimol/B3: 3.57625
  Sterimol/B4: 4.56184  Sterimol/L: 11.9481 
 
 Surface and Volume Properties
  Accessible surface: 383.857  Positive charged surface: 265.86  Negative charged surface: 117.997  Volume: 177.25
  Hydrophobic surface: 122.279  Hydrophilic surface: 261.578
 
 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.