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OTAVA-ZINC00957984

 MMsINC code: MMs02558266
Type: Neutral
Formula: C25H27NO5
SMILES:   O(C(=O)c1ccc(cc1)C(C)(C)C)c1ccc(cc1OCC)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C25H27NO5/c1-6-29-22-15-17(14-19(16-26)23(27)30-7-2)8-13-21(22)31-24(28)18-9-11-20(12-10-18)25(3,4)5/h8-15H,6-7H2,1-5H3/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.493 g/mol  logS: -7.49783  SlogP: 5.07208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566315  Sterimol/B1: 2.39508  Sterimol/B2: 2.47718  Sterimol/B3: 5.62387
  Sterimol/B4: 10.3565  Sterimol/L: 20.4041 
 
 Surface and Volume Properties
  Accessible surface: 774.911  Positive charged surface: 498.367  Negative charged surface: 276.544  Volume: 418.875
  Hydrophobic surface: 549.323  Hydrophilic surface: 225.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.