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PUBCHEM-ZINC05924305

 MMsINC code: MMs03445574
Type: Neutral
Formula: C4H8ClNO2
SMILES:   ClNC(CC)C(O)=O
InChI:   InChI=1/C4H8ClNO2/c1-2-3(6-5)4(7)8/h3,6H,2H2,1H3,(H,7,8)/t3-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.0189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 137.566 g/mol  logS: -0.57793  SlogP: 0.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188747  Sterimol/B1: 2.54358  Sterimol/B2: 2.96421  Sterimol/B3: 3.0486
  Sterimol/B4: 4.8991  Sterimol/L: 8.81766 
 
 Surface and Volume Properties
  Accessible surface: 287.829  Positive charged surface: 153.101  Negative charged surface: 134.729  Volume: 117.5
  Hydrophobic surface: 153.743  Hydrophilic surface: 134.086
 
 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


MMs03445575
PUBCHEM-ZINC05924305