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PUBCHEM-ZINC06292526

 MMsINC code: MMs03659966
Type: Ionized
Formula: C6H9ClNO4-
SMILES:   ClCCC(=O)NC(C(=O)[O-])CO
InChI:   InChI=1/C6H10ClNO4/c7-2-1-5(10)8-4(3-9)6(11)12/h4,9H,1-3H2,(H,8,10)(H,11,12)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=16.5143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.594 g/mol  logS: -0.46406  SlogP: -2.1577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1103  Sterimol/B1: 2.82415  Sterimol/B2: 3.386  Sterimol/B3: 3.70573
  Sterimol/B4: 3.79523  Sterimol/L: 12.4586 
 
 Surface and Volume Properties
  Accessible surface: 378.52  Positive charged surface: 197.789  Negative charged surface: 180.731  Volume: 159.5
  Hydrophobic surface: 135.047  Hydrophilic surface: 243.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs03659965
PUBCHEM-ZINC06292526