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IBS-ZINC05219026

 MMsINC code: MMs01932475
Type: Neutral
Formula: C23H25NO5
SMILES:   O1C=C(Oc2cc(OC)ccc2)C(=O)c2c1c(CN1CCCCC1C)c(O)cc2
InChI:   InChI=1/C23H25NO5/c1-15-6-3-4-11-24(15)13-19-20(25)10-9-18-22(26)21(14-28-23(18)19)29-17-8-5-7-16(12-17)27-2/h5,7-10,12,14-15,25H,3-4,6,11,13H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.455 g/mol  logS: -4.94177  SlogP: 4.5371  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.129217  Sterimol/B1: 2.99926  Sterimol/B2: 3.85099  Sterimol/B3: 6.00253
  Sterimol/B4: 7.78147  Sterimol/L: 15.7717 
 
 Surface and Volume Properties
  Accessible surface: 655.528  Positive charged surface: 448.321  Negative charged surface: 207.207  Volume: 377.5
  Hydrophobic surface: 543.318  Hydrophilic surface: 112.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01932476
IBS-ZINC05219026