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NCID-ZINC04705847

 MMsINC code: MMs02394488
Type: Neutral
Formula: C5H8ClNO2
SMILES:   ClCCN1CCOC1=O
InChI:   InChI=1/C5H8ClNO2/c6-1-2-7-3-4-9-5(7)8/h1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.75322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.577 g/mol  logS: -0.64806  SlogP: 0.6774  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161667  Sterimol/B1: 2.19974  Sterimol/B2: 2.63547  Sterimol/B3: 2.91845
  Sterimol/B4: 5.04383  Sterimol/L: 10.5601 
 
 Surface and Volume Properties
  Accessible surface: 313.446  Positive charged surface: 195.36  Negative charged surface: 118.086  Volume: 127.375
  Hydrophobic surface: 175.905  Hydrophilic surface: 137.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.