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NCID-ZINC01595466

 MMsINC code: MMs02249756
Type: Neutral
Formula: C23H27NO6
SMILES:   O(CC)C1=CC2=C(c3c(cc(OC)c(OC)c3OC)CCC2NC(=O)C)C=CC1=O
InChI:   InChI=1/C23H27NO6/c1-6-30-19-12-16-15(8-10-18(19)26)21-14(7-9-17(16)24-13(2)25)11-20(27-3)22(28-4)23(21)29-5/h8,10-12,17H,6-7,9H2,1-5H3,(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.47 g/mol  logS: -4.5056  SlogP: 2.97617  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164184  Sterimol/B1: 3.21219  Sterimol/B2: 5.09162  Sterimol/B3: 5.22938
  Sterimol/B4: 5.7925  Sterimol/L: 16.3504 
 
 Surface and Volume Properties
  Accessible surface: 654.591  Positive charged surface: 493.885  Negative charged surface: 160.706  Volume: 394.125
  Hydrophobic surface: 535.948  Hydrophilic surface: 118.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.