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ASINEX-ZINC02501072

 MMsINC code: MMs00273670
Type: Tautomer
Formula: C23H23NO6
SMILES:   O1c2cc(ccc2OC1)C1N(CCCC)C(=O)C(=O)C1C(=O)c1ccc(OC)cc1
InChI:   InChI=1/C23H23NO6/c1-3-4-11-24-20(15-7-10-17-18(12-15)30-13-29-17)19(22(26)23(24)27)21(25)14-5-8-16(28-2)9-6-14/h5-10,12,19-20H,3-4,11,13H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -4.81062  SlogP: 3.271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914761  Sterimol/B1: 2.95975  Sterimol/B2: 4.74672  Sterimol/B3: 4.98577
  Sterimol/B4: 8.05307  Sterimol/L: 18.5677 
 
 Surface and Volume Properties
  Accessible surface: 665.802  Positive charged surface: 432.35  Negative charged surface: 233.453  Volume: 380.5
  Hydrophobic surface: 479.275  Hydrophilic surface: 186.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00273669
ASINEX-ZINC02501072