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PUBCHEM-ZINC02030294

 MMsINC code: MMs02858845
Type: Neutral
Formula: C6H8ClNO5
SMILES:   ClCC(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C6H8ClNO5/c7-2-4(9)8-3(6(12)13)1-5(10)11/h3H,1-2H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=20.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.585 g/mol  logS: -0.40199  SlogP: -0.7307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119954  Sterimol/B1: 2.57451  Sterimol/B2: 3.42643  Sterimol/B3: 4.44656
  Sterimol/B4: 5.16424  Sterimol/L: 11.1321 
 
 Surface and Volume Properties
  Accessible surface: 375.806  Positive charged surface: 192.231  Negative charged surface: 183.575  Volume: 163.25
  Hydrophobic surface: 93.1417  Hydrophilic surface: 282.6643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02858846
PUBCHEM-ZINC02030294