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ENAMINE-ZINC04592808

 MMsINC code: MMs01549972
Type: Neutral
Formula: C19H19Cl2NO4
SMILES:   ClCC(OC(=O)c1ccc(N2C(=O)C3C(C4CC3CC4)C2=O)cc1)CCl
InChI:   InChI=1/C19H19Cl2NO4/c20-8-14(9-21)26-19(25)10-3-5-13(6-4-10)22-17(23)15-11-1-2-12(7-11)16(15)18(22)24/h3-6,11-12,14-16H,1-2,7-9H2/t11-,12+,15-,16+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.27 g/mol  logS: -5.43838  SlogP: 3.2251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0616312  Sterimol/B1: 2.41765  Sterimol/B2: 3.9279  Sterimol/B3: 4.50838
  Sterimol/B4: 6.1484  Sterimol/L: 17.0342 
 
 Surface and Volume Properties
  Accessible surface: 603.115  Positive charged surface: 325.081  Negative charged surface: 278.034  Volume: 338.75
  Hydrophobic surface: 401.676  Hydrophilic surface: 201.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.