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NCID-ZINC01584103

 MMsINC code: MMs02240820
Type: Neutral
Formula: C5H8ClNO2
SMILES:   ClC(CC(N)C(O)=O)=C
InChI:   InChI=1/C5H8ClNO2/c1-3(6)2-4(7)5(8)9/h4H,1-2,7H2,(H,8,9)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.9985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.577 g/mol  logS: -0.48672  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145291  Sterimol/B1: 2.50633  Sterimol/B2: 2.58605  Sterimol/B3: 3.43624
  Sterimol/B4: 4.52775  Sterimol/L: 9.57547 
 
 Surface and Volume Properties
  Accessible surface: 315.636  Positive charged surface: 161.135  Negative charged surface: 154.501  Volume: 131.125
  Hydrophobic surface: 142.031  Hydrophilic surface: 173.605
 
 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.