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PUBCHEM-ZINC06072510

 MMsINC code: MMs03525351
Type: Neutral
Formula: C5H7ClN2O4
SMILES:   ClC1=NOC(C(N)C(O)=O)C1O
InChI:   InChI=1/C5H7ClN2O4/c6-4-2(9)3(12-8-4)1(7)5(10)11/h1-3,9H,7H2,(H,10,11)/t1-,2-,3+/m0/s1

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Potential Energy
Epot(MMFF94)=56.4403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.574 g/mol  logS: -0.60418  SlogP: -1.2897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1378  Sterimol/B1: 2.82183  Sterimol/B2: 3.04539  Sterimol/B3: 3.4334
  Sterimol/B4: 4.1399  Sterimol/L: 11.0329 
 
 Surface and Volume Properties
  Accessible surface: 346.614  Positive charged surface: 171.239  Negative charged surface: 175.374  Volume: 145.75
  Hydrophobic surface: 46.0019  Hydrophilic surface: 300.6121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03525352
PUBCHEM-ZINC06072510