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PUBCHEM-ZINC02030290

 MMsINC code: MMs02858843
Type: Neutral
Formula: C7H10ClNO3
SMILES:   ClCC(=O)NC(CC=C)C(O)=O
InChI:   InChI=1/C7H10ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h2,5H,1,3-4H2,(H,9,10)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=35.4451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.614 g/mol  logS: -1.21583  SlogP: 0.3707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112965  Sterimol/B1: 2.52923  Sterimol/B2: 2.9379  Sterimol/B3: 3.40695
  Sterimol/B4: 6.94765  Sterimol/L: 11.7334 
 
 Surface and Volume Properties
  Accessible surface: 387.855  Positive charged surface: 194.721  Negative charged surface: 193.134  Volume: 168.5
  Hydrophobic surface: 140.667  Hydrophilic surface: 247.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02858844
PUBCHEM-ZINC02030290