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PUBCHEM-ZINC05830138

 MMsINC code: MMs03405014
Type: Neutral
Formula: C5H8ClNO3
SMILES:   ClCC(=O)CC(N)C(O)=O
InChI:   InChI=1/C5H8ClNO3/c6-2-3(8)1-4(7)5(9)10/h4H,1-2,7H2,(H,9,10)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=30.1573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.576 g/mol  logS: -0.25629  SlogP: -0.4037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11519  Sterimol/B1: 2.57101  Sterimol/B2: 2.78795  Sterimol/B3: 3.17468
  Sterimol/B4: 4.16106  Sterimol/L: 11.0296 
 
 Surface and Volume Properties
  Accessible surface: 336.497  Positive charged surface: 184.689  Negative charged surface: 151.808  Volume: 137.25
  Hydrophobic surface: 92.8274  Hydrophilic surface: 243.6696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.