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ENAMINE-ZINC03416718

 MMsINC code: MMs01429340
Type: Neutral
Formula: C26H23ClN2O7
SMILES:   Clc1ccccc1C(=O)Nc1cc(OC)c(OC)cc1C(OCC(=O)Nc1ccc(cc1)C(=O)C)=
O
InChI:   InChI=1/C26H23ClN2O7/c1-15(30)16-8-10-17(11-9-16)28-24(31)14-36-26(33)19-12-22(34-2)23(35-3)13-21(19)29-25(32)18-6-4-5-7-20(18)27/h4-13H,14H2,1-3H3,(H,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.93 g/mol  logS: -6.88035  SlogP: 4.6076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170612  Sterimol/B1: 2.91911  Sterimol/B2: 3.77578  Sterimol/B3: 6.80762
  Sterimol/B4: 8.03973  Sterimol/L: 21.8974 
 
 Surface and Volume Properties
  Accessible surface: 817.175  Positive charged surface: 506.461  Negative charged surface: 310.715  Volume: 454.375
  Hydrophobic surface: 669.055  Hydrophilic surface: 148.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.