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NCID-ZINC01742210

 MMsINC code: MMs02359690
Type: Neutral
Formula: C7H12ClNO3
SMILES:   ClCC(=O)NC(CCC)C(O)=O
InChI:   InChI=1/C7H12ClNO3/c1-2-3-5(7(11)12)9-6(10)4-8/h5H,2-4H2,1H3,(H,9,10)(H,11,12)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.63 g/mol  logS: -1.56843  SlogP: 0.5947  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110208  Sterimol/B1: 2.5616  Sterimol/B2: 2.66535  Sterimol/B3: 3.21258
  Sterimol/B4: 6.68819  Sterimol/L: 12.029 
 
 Surface and Volume Properties
  Accessible surface: 391.531  Positive charged surface: 225.816  Negative charged surface: 165.715  Volume: 171.25
  Hydrophobic surface: 173.424  Hydrophilic surface: 218.107
 
 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


MMs02359691
NCID-ZINC01742210