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NCID-ZINC04962570

 MMsINC code: MMs02419274
Type: Neutral
Formula: C24H27NO6
SMILES:   O(C)c1c(OC)c2C3=C(C(CC=C)=C(O)C(=O)C=C3)C(NC(=O)C)CCc2cc1OC
InChI:   InChI=1/C24H27NO6/c1-6-7-16-21-15(9-11-18(27)22(16)28)20-14(8-10-17(21)25-13(2)26)12-19(29-3)23(30-4)24(20)31-5/h6,9,11-12,17H,1,7-8,10H2,2-5H3,(H,25,26)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=208.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.481 g/mol  logS: -4.7807  SlogP: 3.44397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.257649  Sterimol/B1: 2.24509  Sterimol/B2: 4.70424  Sterimol/B3: 5.13622
  Sterimol/B4: 7.25551  Sterimol/L: 15.1922 
 
 Surface and Volume Properties
  Accessible surface: 621.251  Positive charged surface: 456.265  Negative charged surface: 164.986  Volume: 400
  Hydrophobic surface: 476.24  Hydrophilic surface: 145.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.