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ENAMINE-ZINC02623511

 MMsINC code: MMs01257005
Type: Neutral
Formula: C20H18N2O5
SMILES:   O=C1N(C(=O)CC1Nc1cc(ccc1C)C(O)=O)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C20H18N2O5/c1-11-3-4-14(20(26)27)9-16(11)21-17-10-18(24)22(19(17)25)15-7-5-13(6-8-15)12(2)23/h3-9,17,21H,10H2,1-2H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -3.93199  SlogP: 2.63982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110921  Sterimol/B1: 2.13712  Sterimol/B2: 2.62824  Sterimol/B3: 6.26985
  Sterimol/B4: 8.40819  Sterimol/L: 16.9248 
 
 Surface and Volume Properties
  Accessible surface: 617.329  Positive charged surface: 339.378  Negative charged surface: 277.951  Volume: 335.125
  Hydrophobic surface: 411.836  Hydrophilic surface: 205.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01257006
ENAMINE-ZINC02623511