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PUBCHEM-ZINC06043686

 MMsINC code: MMs03510138
Type: Neutral
Formula: C19H22N2O4
SMILES:   O(C)c1cccc(OC)c1C(N1CCCC1C(O)=O)c1ncccc1
InChI:   InChI=1/C19H22N2O4/c1-24-15-9-5-10-16(25-2)17(15)18(13-7-3-4-11-20-13)21-12-6-8-14(21)19(22)23/h3-5,7,9-11,14,18H,6,8,12H2,1-2H3,(H,22,23)/t14-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.395 g/mol  logS: -2.56799  SlogP: 2.8327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.657875  Sterimol/B1: 2.40488  Sterimol/B2: 4.38582  Sterimol/B3: 7.02898
  Sterimol/B4: 8.15217  Sterimol/L: 11.701 
 
 Surface and Volume Properties
  Accessible surface: 558.802  Positive charged surface: 427.521  Negative charged surface: 131.281  Volume: 326.25
  Hydrophobic surface: 500.572  Hydrophilic surface: 58.23
 
 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: no related molecules available.