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IBS-ZINC00847058

 MMsINC code: MMs01758197
Type: Tautomer
Formula: C21H21NO4
SMILES:   Oc1ccc(N2C(\C(=C(\O)/C)\C(=O)C2=O)c2ccc(cc2)C(C)C)cc1
InChI:   InChI=1/C21H21NO4/c1-12(2)14-4-6-15(7-5-14)19-18(13(3)23)20(25)21(26)22(19)16-8-10-17(24)11-9-16/h4-12,19,23-24H,1-3H3/b18-13+/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -5.06833  SlogP: 4.1001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.173535  Sterimol/B1: 2.71484  Sterimol/B2: 4.97258  Sterimol/B3: 5.85829
  Sterimol/B4: 7.88262  Sterimol/L: 13.4271 
 
 Surface and Volume Properties
  Accessible surface: 595.129  Positive charged surface: 363.635  Negative charged surface: 231.494  Volume: 336.875
  Hydrophobic surface: 403.186  Hydrophilic surface: 191.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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:


MMs01758195
IBS-ZINC00847058