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ASINEX-ZINC02341741

 MMsINC code: MMs00269531
Type: Tautomer
Formula: C24H27NO6
SMILES:   O(CC)c1cc(ccc1O)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H27NO6/c1-4-31-19-14-17(10-11-18(19)26)21-20(22(27)16-8-6-15(2)7-9-16)23(28)24(29)25(21)12-5-13-30-3/h6-11,14,20-21,26H,4-5,12-13H2,1-3H3/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.59491  SlogP: 3.18282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112623  Sterimol/B1: 1.969  Sterimol/B2: 2.893  Sterimol/B3: 5.74369
  Sterimol/B4: 11.5549  Sterimol/L: 18.8781 
 
 Surface and Volume Properties
  Accessible surface: 733.927  Positive charged surface: 491.288  Negative charged surface: 242.639  Volume: 406.625
  Hydrophobic surface: 548.067  Hydrophilic surface: 185.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs00269530
ASINEX-ZINC02341741