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NCID-ZINC01584104

 MMsINC code: MMs02240821
Type: Neutral
Formula: C5H8ClNO2
SMILES:   Cl\C=C/CC(N)C(O)=O
InChI:   InChI=1/C5H8ClNO2/c6-3-1-2-4(7)5(8)9/h1,3-4H,2,7H2,(H,8,9)/b3-1-/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.577 g/mol  logS: -0.19751  SlogP: 0.6498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190394  Sterimol/B1: 2.53145  Sterimol/B2: 3.26544  Sterimol/B3: 3.66809
  Sterimol/B4: 4.27886  Sterimol/L: 10.0878 
 
 Surface and Volume Properties
  Accessible surface: 319.075  Positive charged surface: 161.439  Negative charged surface: 157.636  Volume: 130.75
  Hydrophobic surface: 166.453  Hydrophilic surface: 152.622
 
 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.