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IBS-ZINC02241089

 MMsINC code: MMs01813258
Type: Neutral
Formula: C24H19ClN2O5
SMILES:   Clc1ccc(cc1)COc1cc(O)c(cc1)-c1[nH]ncc1Oc1ccc(cc1)C(OC)=O
InChI:   InChI=1/C24H19ClN2O5/c1-30-24(29)16-4-8-18(9-5-16)32-22-13-26-27-23(22)20-11-10-19(12-21(20)28)31-14-15-2-6-17(25)7-3-15/h2-13,28H,14H2,1H3,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.878 g/mol  logS: -6.57116  SlogP: 5.86  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374747  Sterimol/B1: 2.88339  Sterimol/B2: 3.33618  Sterimol/B3: 4.28344
  Sterimol/B4: 8.2665  Sterimol/L: 23.8586 
 
 Surface and Volume Properties
  Accessible surface: 755.214  Positive charged surface: 444.129  Negative charged surface: 311.085  Volume: 404.875
  Hydrophobic surface: 607.66  Hydrophilic surface: 147.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.