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ENAMINE-ZINC00955693

 MMsINC code: MMs01236826
Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(cc(cc2)C)/C(=N\C(C(C)C)C(O)=O)/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C22H23NO4/c1-13(2)21(22(24)25)23-18-12-20(15-6-8-16(26-4)9-7-15)27-19-10-5-14(3)11-17(18)19/h5-13,21H,1-4H3,(H,24,25)/b23-18+/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.89415  SlogP: 4.33542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764021  Sterimol/B1: 3.46861  Sterimol/B2: 4.16381  Sterimol/B3: 4.31539
  Sterimol/B4: 8.8303  Sterimol/L: 17.0117 
 
 Surface and Volume Properties
  Accessible surface: 638.974  Positive charged surface: 406.35  Negative charged surface: 232.625  Volume: 360.25
  Hydrophobic surface: 503.355  Hydrophilic surface: 135.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01236827
ENAMINE-ZINC00955693