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IFLAB-ZINC04339649

 MMsINC code: MMs02043896
Type: Neutral
Formula: C24H27NO5
SMILES:   O\1c2c(ccc(O)c2CN2CC(CCC2)C)C(=O)/C/1=C\c1ccc(OC)cc1OC
InChI:   InChI=1/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)9-8-18-23(27)22(30-24(18)19)11-16-6-7-17(28-2)12-21(16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/b22-11-/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.482 g/mol  logS: -5.11467  SlogP: 4.5239  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102833  Sterimol/B1: 3.10513  Sterimol/B2: 3.81124  Sterimol/B3: 4.22245
  Sterimol/B4: 10.6752  Sterimol/L: 15.5796 
 
 Surface and Volume Properties
  Accessible surface: 676.028  Positive charged surface: 498.299  Negative charged surface: 177.729  Volume: 395.125
  Hydrophobic surface: 546.129  Hydrophilic surface: 129.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02043897
IFLAB-ZINC04339649