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CHEMBRIDGE-ZINC01220614

 MMsINC code: MMs00690216
Type: Tautomer
Formula: C23H23NO3
SMILES:   O=C1/C(=C(\O)/c2ccccc2)/C(N(CC=C)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C23H23NO3/c1-4-14-24-20(17-12-10-16(11-13-17)15(2)3)19(22(26)23(24)27)21(25)18-8-6-5-7-9-18/h4-13,15,20,25H,1,14H2,2-3H3/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.441 g/mol  logS: -5.86319  SlogP: 4.5132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.153116  Sterimol/B1: 3.64376  Sterimol/B2: 4.11151  Sterimol/B3: 4.53037
  Sterimol/B4: 9.6237  Sterimol/L: 15.571 
 
 Surface and Volume Properties
  Accessible surface: 636.397  Positive charged surface: 378.909  Negative charged surface: 257.487  Volume: 366.875
  Hydrophobic surface: 450.383  Hydrophilic surface: 186.014
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00690214
CHEMBRIDGE-ZINC01220614