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IBS-ZINC04090543

 MMsINC code: MMs01880548
Type: Neutral
Formula: C24H29NO6
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\C(=O)N1CCc2c(cc(OC)c(OC)c2)C1C
InChI:   InChI=1/C24H29NO6/c1-15-18-14-20(28-3)19(27-2)13-17(18)9-10-25(15)23(26)8-7-16-11-21(29-4)24(31-6)22(12-16)30-5/h7-8,11-15H,9-10H2,1-6H3/b8-7+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.329 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.497 g/mol  logS: -4.46172  SlogP: 3.98417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0871392  Sterimol/B1: 2.04788  Sterimol/B2: 4.99728  Sterimol/B3: 6.83167
  Sterimol/B4: 7.21045  Sterimol/L: 18.8931 
 
 Surface and Volume Properties
  Accessible surface: 729.456  Positive charged surface: 578.118  Negative charged surface: 151.338  Volume: 417
  Hydrophobic surface: 640.38  Hydrophilic surface: 89.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.