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ASINEX-ZINC00864468

 MMsINC code: MMs00198998
Type: Tautomer
Formula: C24H23NO6
SMILES:   O1CCCC1CN1C(C(C(=O)c2ccc(cc2)C)=C(O)C1=O)c1cc2OCOc2cc1
InChI:   InChI=1/C24H23NO6/c1-14-4-6-15(7-5-14)22(26)20-21(16-8-9-18-19(11-16)31-13-30-18)25(24(28)23(20)27)12-17-3-2-10-29-17/h4-9,11,17,21,27H,2-3,10,12-13H2,1H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.449 g/mol  logS: -4.98664  SlogP: 3.57652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.332618  Sterimol/B1: 2.9502  Sterimol/B2: 3.50518  Sterimol/B3: 7.79732
  Sterimol/B4: 9.63536  Sterimol/L: 14.643 
 
 Surface and Volume Properties
  Accessible surface: 683.023  Positive charged surface: 448.07  Negative charged surface: 234.952  Volume: 390.5
  Hydrophobic surface: 519.236  Hydrophilic surface: 163.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00198997
ASINEX-ZINC00864468