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NCID-ZINC01676752

MMsINC code: MMs02311873

Type: Neutral
Formula: C13H15Cl2NO2
SMILES:   ClCCN(CCCl)c1ccccc1\C=C\C(O)=O
InChI:   InChI=1/C13H15Cl2NO2/c14-7-9-16(10-8-15)12-4-2-1-3-11(12)5-6-13(17)18/h1-6H,7-10H2,(H,17,18)/b6-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=101.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.174 g/mol  logS: -3.31807  SlogP: 3.0684  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.4068  Sterimol/B1: 2.52593  Sterimol/B2: 5.81988  Sterimol/B3: 5.96395
  Sterimol/B4: 7.17335  Sterimol/L: 11.4025 
 
 Surface and Volume Properties
  Accessible surface: 498.331  Positive charged surface: 232.331  Negative charged surface: 266  Volume: 262.75
  Hydrophobic surface: 245.865  Hydrophilic surface: 252.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02311874
NCID-ZINC01676752