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OTAVA-ZINC01777242

 MMsINC code: MMs02562150
Type: Neutral
Formula: C28H27NO5
SMILES:   O1C=C(Oc2ccc(cc2)C(C)(C)C)C(=O)c2c1cc(OCC(=O)Nc1ccc(cc1)C)cc
2
InChI:   InChI=1/C28H27NO5/c1-18-5-9-20(10-6-18)29-26(30)17-32-22-13-14-23-24(15-22)33-16-25(27(23)31)34-21-11-7-19(8-12-21)28(2,3)4/h5-16H,17H2,1-4H3,(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.526 g/mol  logS: -8.84084  SlogP: 5.80552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0161137  Sterimol/B1: 2.59342  Sterimol/B2: 3.47278  Sterimol/B3: 3.82812
  Sterimol/B4: 7.90504  Sterimol/L: 25.4313 
 
 Surface and Volume Properties
  Accessible surface: 786.22  Positive charged surface: 465.511  Negative charged surface: 320.71  Volume: 441
  Hydrophobic surface: 641.529  Hydrophilic surface: 144.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.