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PUBCHEM-ZINC06624920

 MMsINC code: MMs03827246
Type: Neutral
Formula: C20H24N2O4
SMILES:   O(C)c1ccc(OC)cc1C(N1CCCCC1C(O)=O)c1ccncc1
InChI:   InChI=1/C20H24N2O4/c1-25-15-6-7-18(26-2)16(13-15)19(14-8-10-21-11-9-14)22-12-4-3-5-17(22)20(23)24/h6-11,13,17,19H,3-5,12H2,1-2H3,(H,23,24)/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.422 g/mol  logS: -2.61684  SlogP: 3.2228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.46639  Sterimol/B1: 2.47508  Sterimol/B2: 3.47208  Sterimol/B3: 7.7626
  Sterimol/B4: 8.36912  Sterimol/L: 12.2533 
 
 Surface and Volume Properties
  Accessible surface: 582.434  Positive charged surface: 471.932  Negative charged surface: 110.502  Volume: 341.75
  Hydrophobic surface: 500.469  Hydrophilic surface: 81.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs03827247
PUBCHEM-ZINC06624920