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PUBCHEM-ZINC01114568

 MMsINC code: MMs02772668
Type: Neutral
Formula: C22H25NO4
SMILES:   O(C)c1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C(C)(C)C)\C(OC)=O
InChI:   InChI=1/C22H25NO4/c1-22(2,3)17-10-8-16(9-11-17)20(24)23-19(21(25)27-5)14-15-6-12-18(26-4)13-7-15/h6-14H,1-5H3,(H,23,24)/b19-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.445 g/mol  logS: -6.34841  SlogP: 3.9366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321945  Sterimol/B1: 2.37124  Sterimol/B2: 4.49462  Sterimol/B3: 4.90988
  Sterimol/B4: 4.91792  Sterimol/L: 20.5341 
 
 Surface and Volume Properties
  Accessible surface: 662.742  Positive charged surface: 446.182  Negative charged surface: 216.561  Volume: 369.625
  Hydrophobic surface: 544.738  Hydrophilic surface: 118.004
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.