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BACHEM-ZINC01529479

 MMsINC code: MMs00482153
Type: Neutral
Formula: C3H6ClNO2
SMILES:   ClCC(N)C(O)=O
InChI:   InChI=1/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=21.3946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.539 g/mol  logS: -0.04302  SlogP: -0.3629  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.232767  Sterimol/B1: 2.44482  Sterimol/B2: 2.56291  Sterimol/B3: 3.24096
  Sterimol/B4: 4.47077  Sterimol/L: 9.03928 
 
 Surface and Volume Properties
  Accessible surface: 272.706  Positive charged surface: 146.549  Negative charged surface: 126.157  Volume: 100.75
  Hydrophobic surface: 57.9457  Hydrophilic surface: 214.7603
 
 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: no related molecules available.