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ENAMINE-ZINC03451355

 MMsINC code: MMs01450830
Type: Neutral
Formula: C19H16Cl2N2O5
SMILES:   Clc1ccccc1Cn1nc(C)c(C(OCc2oc(cc2)C(OC)=O)=O)c1Cl
InChI:   InChI=1/C19H16Cl2N2O5/c1-11-16(17(21)23(22-11)9-12-5-3-4-6-14(12)20)19(25)27-10-13-7-8-15(28-13)18(24)26-2/h3-8H,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4015 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.252 g/mol  logS: -6.01191  SlogP: 4.81602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508171  Sterimol/B1: 2.06065  Sterimol/B2: 3.66429  Sterimol/B3: 4.57038
  Sterimol/B4: 8.79402  Sterimol/L: 19.5258 
 
 Surface and Volume Properties
  Accessible surface: 690.881  Positive charged surface: 365.509  Negative charged surface: 325.372  Volume: 362.125
  Hydrophobic surface: 577.623  Hydrophilic surface: 113.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.