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NIH-ZINC02454772

 MMsINC code: MMs02523759
Type: Neutral
Formula: C19H23NO5
SMILES:   Oc1ccc(cc1)C1\C(=C(/OCC)\O)\C(N=C(C)C1C(OCC)=O)=C
InChI:   InChI=1/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,16-17,21-22H,3,5-6H2,1-2,4H3/b18-15+/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.395 g/mol  logS: -3.162  SlogP: 3.4494  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.253204  Sterimol/B1: 3.94132  Sterimol/B2: 4.88753  Sterimol/B3: 5.15427
  Sterimol/B4: 8.6586  Sterimol/L: 15.0795 
 
 Surface and Volume Properties
  Accessible surface: 610.043  Positive charged surface: 421.361  Negative charged surface: 188.682  Volume: 335.125
  Hydrophobic surface: 435.366  Hydrophilic surface: 174.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02523760
NIH-ZINC02454772


MMs02523761
NIH-ZINC02454772