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NCID-ZINC01676154

 MMsINC code: MMs02311385
Type: Neutral
Formula: C5H10ClNO2
SMILES:   ClCCNC(OCC)=O
InChI:   InChI=1/C5H10ClNO2/c1-2-9-5(8)7-4-3-6/h2-4H2,1H3,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.81731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 151.593 g/mol  logS: -0.93242  SlogP: 0.9713  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.038872  Sterimol/B1: 2.14085  Sterimol/B2: 2.37497  Sterimol/B3: 2.37585
  Sterimol/B4: 3.82144  Sterimol/L: 13.1971 
 
 Surface and Volume Properties
  Accessible surface: 350.981  Positive charged surface: 223.596  Negative charged surface: 127.385  Volume: 138.75
  Hydrophobic surface: 189.473  Hydrophilic surface: 161.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.