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NCID-ZINC01655539

 MMsINC code: MMs02294130
Type: Neutral
Formula: C5H10ClNO2
SMILES:   ClCC(N)C(OCC)=O
InChI:   InChI=1/C5H10ClNO2/c1-2-9-5(8)4(7)3-6/h4H,2-3,7H2,1H3/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.593 g/mol  logS: -0.78256  SlogP: 0.1156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086228  Sterimol/B1: 2.7494  Sterimol/B2: 3.16881  Sterimol/B3: 3.29965
  Sterimol/B4: 3.75715  Sterimol/L: 11.3983 
 
 Surface and Volume Properties
  Accessible surface: 340.562  Positive charged surface: 210.352  Negative charged surface: 130.21  Volume: 137.75
  Hydrophobic surface: 164.386  Hydrophilic surface: 176.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.