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PUBCHEM-ZINC05860808

 MMsINC code: MMs03421884
Type: Neutral
Formula: C24H23NO5
SMILES:   o1c(nc(Cc2oc3c(cc(cc3)CC(OCC)C(O)=O)c2)c1C)-c1ccccc1
InChI:   InChI=1/C24H23NO5/c1-3-28-22(24(26)27)12-16-9-10-21-18(11-16)13-19(30-21)14-20-15(2)29-23(25-20)17-7-5-4-6-8-17/h4-11,13,22H,3,12,14H2,1-2H3,(H,26,27)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.45 g/mol  logS: -7.25328  SlogP: 5.01916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145629  Sterimol/B1: 2.07888  Sterimol/B2: 4.37618  Sterimol/B3: 6.98287
  Sterimol/B4: 7.28211  Sterimol/L: 17.1566 
 
 Surface and Volume Properties
  Accessible surface: 721.715  Positive charged surface: 451.033  Negative charged surface: 265.767  Volume: 390.625
  Hydrophobic surface: 569.899  Hydrophilic surface: 151.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03421885
PUBCHEM-ZINC05860808