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NCID-ZINC01599295

 MMsINC code: MMs02252634
Type: Neutral
Formula: C4H8ClNO
SMILES:   ClC(CC(=O)N)C
InChI:   InChI=1/C4H8ClNO/c1-3(5)2-4(6)7/h3H,2H2,1H3,(H2,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.671223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.567 g/mol  logS: -0.84351  SlogP: 0.909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100534  Sterimol/B1: 2.39867  Sterimol/B2: 2.52173  Sterimol/B3: 3.28134
  Sterimol/B4: 4.10742  Sterimol/L: 9.42793 
 
 Surface and Volume Properties
  Accessible surface: 285.002  Positive charged surface: 168.745  Negative charged surface: 116.257  Volume: 110.375
  Hydrophobic surface: 103.56  Hydrophilic surface: 181.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.