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ENAMINE-ZINC06934429

 MMsINC code: MMs01712967
Type: Ionized
Formula: C22H26NO5-
SMILES:   O(C)c1cc(C(=O)[O-])c(NC(=O)c2ccc(cc2C(C)C)C(C)C)cc1OC
InChI:   InChI=1/C22H27NO5/c1-12(2)14-7-8-15(16(9-14)13(3)4)21(24)23-18-11-20(28-6)19(27-5)10-17(18)22(25)26/h7-13H,1-6H3,(H,23,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.452 g/mol  logS: -6.6942  SlogP: 3.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086019  Sterimol/B1: 2.36588  Sterimol/B2: 4.60918  Sterimol/B3: 6.08356
  Sterimol/B4: 6.8366  Sterimol/L: 18.4985 
 
 Surface and Volume Properties
  Accessible surface: 685.395  Positive charged surface: 483.948  Negative charged surface: 201.448  Volume: 382.375
  Hydrophobic surface: 504.181  Hydrophilic surface: 181.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01712966
ENAMINE-ZINC06934429