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PUBCHEM-ZINC00692856

 MMsINC code: MMs02729378
Type: Neutral
Formula: C19H24N2O5
SMILES:   O=C1N(CCC(O)=O)C(=O)c2c1cc(NC(=O)C(CCC)CCC)cc2
InChI:   InChI=1/C19H24N2O5/c1-3-5-12(6-4-2)17(24)20-13-7-8-14-15(11-13)19(26)21(18(14)25)10-9-16(22)23/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,20,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -4.48636  SlogP: 2.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442968  Sterimol/B1: 2.46089  Sterimol/B2: 3.54191  Sterimol/B3: 4.5082
  Sterimol/B4: 6.16638  Sterimol/L: 20.4009 
 
 Surface and Volume Properties
  Accessible surface: 646.089  Positive charged surface: 413.595  Negative charged surface: 232.494  Volume: 342.25
  Hydrophobic surface: 393.934  Hydrophilic surface: 252.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02729379
PUBCHEM-ZINC00692856