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PUBCHEM-ZINC06692018

 MMsINC code: MMs03839596
Type: Tautomer
Formula: C21H24N2O4
SMILES:   O1CCN(CC1)C(=O)C1C(C2C(=NC1=C)CCCC2=O)c1cc(O)ccc1
InChI:   InChI=1/C21H24N2O4/c1-13-18(21(26)23-8-10-27-11-9-23)19(14-4-2-5-15(24)12-14)20-16(22-13)6-3-7-17(20)25/h2,4-5,12,18-20,24H,1,3,6-11H2/t18-,19-,20-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.433 g/mol  logS: -2.38608  SlogP: 2.2883  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162123  Sterimol/B1: 2.49066  Sterimol/B2: 4.0349  Sterimol/B3: 5.5411
  Sterimol/B4: 7.40635  Sterimol/L: 14.2546 
 
 Surface and Volume Properties
  Accessible surface: 567.574  Positive charged surface: 430.558  Negative charged surface: 137.017  Volume: 346.375
  Hydrophobic surface: 447.082  Hydrophilic surface: 120.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03839595
PUBCHEM-ZINC06692018