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NIH-ZINC02454774

 MMsINC code: MMs02523762
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)=76.2699 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: 0.246377  Sterimol/B1: 2.43529  Sterimol/B2: 2.9855  Sterimol/B3: 6.61761
  Sterimol/B4: 9.28458  Sterimol/L: 16.0091 
 
 Surface and Volume Properties
  Accessible surface: 609.816  Positive charged surface: 423.169  Negative charged surface: 186.647  Volume: 333.125
  Hydrophobic surface: 432.265  Hydrophilic surface: 177.551
 
 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


MMs02523763
NIH-ZINC02454774


MMs02523764
NIH-ZINC02454774