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PUBCHEM-ZINC05713955

 MMsINC code: MMs03356102
Type: Neutral
Formula: C17H20N2O5
SMILES:   O(C(C)(C)C)C(=O)N(C(Cc1c2c([nH]c1)cccc2)C(O)=O)C=O
InChI:   InChI=1/C17H20N2O5/c1-17(2,3)24-16(23)19(10-20)14(15(21)22)8-11-9-18-13-7-5-4-6-12(11)13/h4-7,9-10,14,18H,8H2,1-3H3,(H,21,22)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.356 g/mol  logS: -3.11427  SlogP: 2.55707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296267  Sterimol/B1: 2.7941  Sterimol/B2: 3.79382  Sterimol/B3: 5.34111
  Sterimol/B4: 8.07166  Sterimol/L: 11.7485 
 
 Surface and Volume Properties
  Accessible surface: 523.873  Positive charged surface: 328.85  Negative charged surface: 192.993  Volume: 309.25
  Hydrophobic surface: 303.599  Hydrophilic surface: 220.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03356103
PUBCHEM-ZINC05713955