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PUBCHEM-ZINC05131834

 MMsINC code: MMs03206735
Type: Neutral
Formula: C4H8ClNO3
SMILES:   ClCC(O)C(N)C(O)=O
InChI:   InChI=1/C4H8ClNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.565 g/mol  logS: 0.15952  SlogP: -1.002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.249708  Sterimol/B1: 2.80853  Sterimol/B2: 3.1246  Sterimol/B3: 3.68655
  Sterimol/B4: 4.06623  Sterimol/L: 9.87528 
 
 Surface and Volume Properties
  Accessible surface: 305.448  Positive charged surface: 157.452  Negative charged surface: 147.996  Volume: 122.875
  Hydrophobic surface: 63.4876  Hydrophilic surface: 241.9604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.