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ENAMINE-ZINC06552461

 MMsINC code: MMs01672253
Type: Ionized
Formula: C18H25N2O4+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH2+]Cc1cccnc1
InChI:   InChI=1/C18H24N2O4/c1-22-17-6-5-14(8-18(17)23-2)12-24-13-16(21)11-20-10-15-4-3-7-19-9-15/h3-9,16,20-21H,10-13H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.408 g/mol  logS: -1.65161  SlogP: 1.2727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555203  Sterimol/B1: 2.56703  Sterimol/B2: 4.91456  Sterimol/B3: 4.9208
  Sterimol/B4: 5.30959  Sterimol/L: 20.1453 
 
 Surface and Volume Properties
  Accessible surface: 654.135  Positive charged surface: 533.758  Negative charged surface: 120.377  Volume: 335.125
  Hydrophobic surface: 555.682  Hydrophilic surface: 98.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01672252
ENAMINE-ZINC06552461