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OTAVA-ZINC05462152

 MMsINC code: MMs02597405
Type: Neutral
Formula: C26H33NO4
SMILES:   O(C(=O)C(Oc1ccc(cc1)C(=O)Nc1ccc(cc1)CCCC)C)C1CCCCC1
InChI:   InChI=1/C26H33NO4/c1-3-4-8-20-11-15-22(16-12-20)27-25(28)21-13-17-24(18-14-21)30-19(2)26(29)31-23-9-6-5-7-10-23/h11-19,23H,3-10H2,1-2H3,(H,27,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.2621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.553 g/mol  logS: -7.63135  SlogP: 5.92467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233706  Sterimol/B1: 2.19144  Sterimol/B2: 3.37289  Sterimol/B3: 4.42277
  Sterimol/B4: 6.64278  Sterimol/L: 26.6216 
 
 Surface and Volume Properties
  Accessible surface: 794.238  Positive charged surface: 532.899  Negative charged surface: 261.339  Volume: 434.125
  Hydrophobic surface: 679.187  Hydrophilic surface: 115.051
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.