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ENAMINE-ZINC06560101

 MMsINC code: MMs01674201
Type: Neutral
Formula: C22H18N2O5
SMILES:   O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)c1ccc(NC(=O)CC#N)cc1
InChI:   InChI=1/C22H18N2O5/c1-13-3-8-18-16(11-20(26)29-21(18)14(13)2)12-28-22(27)15-4-6-17(7-5-15)24-19(25)9-10-23/h3-8,11H,9,12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.395 g/mol  logS: -6.05243  SlogP: 3.31502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00752485  Sterimol/B1: 2.61808  Sterimol/B2: 3.23332  Sterimol/B3: 3.24605
  Sterimol/B4: 6.40391  Sterimol/L: 22.2381 
 
 Surface and Volume Properties
  Accessible surface: 669.587  Positive charged surface: 373.56  Negative charged surface: 296.026  Volume: 362.125
  Hydrophobic surface: 442.524  Hydrophilic surface: 227.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.