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PUBCHEM-ZINC05582124

MMsINC code: MMs03313648

Type: Neutral
Formula: C18H20N2O5
SMILES:   O(Cc1ccccc1)C(=O)C(NC(OCCc1ncccc1)=O)CO
InChI:   InChI=1/C18H20N2O5/c21-12-16(17(22)25-13-14-6-2-1-3-7-14)20-18(23)24-11-9-15-8-4-5-10-19-15/h1-8,10,16,21H,9,11-13H2,(H,20,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -2.53761  SlogP: 1.72097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299272  Sterimol/B1: 2.51999  Sterimol/B2: 3.58087  Sterimol/B3: 4.45736
  Sterimol/B4: 5.5148  Sterimol/L: 21.568 
 
 Surface and Volume Properties
  Accessible surface: 656.465  Positive charged surface: 431.245  Negative charged surface: 225.22  Volume: 325.875
  Hydrophobic surface: 511.049  Hydrophilic surface: 145.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.