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IBS-ZINC05055063

 MMsINC code: MMs01920198
Type: Neutral
Formula: C25H33NO3
SMILES:   O(C)c1ccccc1C(CC(=O)NC1CCCCC1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C25H33NO3/c1-18(2)29-21-15-13-19(14-16-21)23(22-11-7-8-12-24(22)28-3)17-25(27)26-20-9-5-4-6-10-20/h7-8,11-16,18,20,23H,4-6,9-10,17H2,1-3H3,(H,26,27)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.543 g/mol  logS: -5.34318  SlogP: 5.4533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993573  Sterimol/B1: 1.969  Sterimol/B2: 4.51408  Sterimol/B3: 5.11157
  Sterimol/B4: 9.46596  Sterimol/L: 19.4878 
 
 Surface and Volume Properties
  Accessible surface: 732.203  Positive charged surface: 538.556  Negative charged surface: 193.648  Volume: 414.25
  Hydrophobic surface: 660.603  Hydrophilic surface: 71.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.