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NCID-ZINC05733280

 MMsINC code: MMs02492015
Type: Neutral
Formula: C26H25NO6
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(O)=CC=3)C(NC(=O)c3ccccc3)CCc2cc1O
C
InChI:   InChI=1/C26H25NO6/c1-31-22-13-16-9-11-19(27-26(30)15-7-5-4-6-8-15)18-14-21(29)20(28)12-10-17(18)23(16)25(33-3)24(22)32-2/h4-8,10,12-14,19H,9,11H2,1-3H3,(H,27,30)(H,28,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.487 g/mol  logS: -5.5266  SlogP: 3.79157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259008  Sterimol/B1: 2.11698  Sterimol/B2: 3.68798  Sterimol/B3: 6.36572
  Sterimol/B4: 10.2607  Sterimol/L: 16.7128 
 
 Surface and Volume Properties
  Accessible surface: 682.065  Positive charged surface: 465.072  Negative charged surface: 216.993  Volume: 417.625
  Hydrophobic surface: 548.434  Hydrophilic surface: 133.631
 
 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.