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ENAMINE-ZINC02620451

 MMsINC code: MMs01254987
Type: Neutral
Formula: C18H17BrClN3O6
SMILES:   Brc1oc(cc1)C(=O)NCC(OCC(=O)N(CC(=O)Nc1ccccc1Cl)C)=O
InChI:   InChI=1/C18H17BrClN3O6/c1-23(9-15(24)22-12-5-3-2-4-11(12)20)16(25)10-28-17(26)8-21-18(27)13-6-7-14(19)29-13/h2-7H,8-10H2,1H3,(H,21,27)(H,22,24)

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Potential Energy
Epot(MMFF94)=94.1769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.706 g/mol  logS: -5.8897  SlogP: 2.0656  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0340684  Sterimol/B1: 2.51605  Sterimol/B2: 3.98417  Sterimol/B3: 4.78202
  Sterimol/B4: 7.81941  Sterimol/L: 22.7363 
 
 Surface and Volume Properties
  Accessible surface: 739.702  Positive charged surface: 375.851  Negative charged surface: 363.851  Volume: 380.625
  Hydrophobic surface: 568.821  Hydrophilic surface: 170.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.