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NCID-ZINC01757450

 MMsINC code: MMs02365415
Type: Neutral
Formula: C25H33NO4
SMILES:   Oc1c(cc(cc1C(C)(C)C)CC(NC(=O)c1ccccc1)C(OC)=O)C(C)(C)C
InChI:   InChI=1/C25H33NO4/c1-24(2,3)18-13-16(14-19(21(18)27)25(4,5)6)15-20(23(29)30-7)26-22(28)17-11-9-8-10-12-17/h8-14,20,27H,15H2,1-7H3,(H,26,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.542 g/mol  logS: -6.81886  SlogP: 4.50127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231433  Sterimol/B1: 3.55061  Sterimol/B2: 5.2161  Sterimol/B3: 5.65341
  Sterimol/B4: 8.65013  Sterimol/L: 14.352 
 
 Surface and Volume Properties
  Accessible surface: 697.649  Positive charged surface: 456.564  Negative charged surface: 241.085  Volume: 423
  Hydrophobic surface: 529.438  Hydrophilic surface: 168.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.