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PUBCHEM-ZINC06186805

 MMsINC code: MMs03587892
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1c2c(ncc1)cccc2)C(O)=O
InChI:   InChI=1/C17H20N2O4/c1-17(2,3)23-16(22)19-14(15(20)21)10-11-8-9-18-13-7-5-4-6-12(11)13/h4-9,14H,10H2,1-3H3,(H,19,22)(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.23531  SlogP: 2.75517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203188  Sterimol/B1: 3.23752  Sterimol/B2: 5.23201  Sterimol/B3: 5.66788
  Sterimol/B4: 5.85182  Sterimol/L: 13.5615 
 
 Surface and Volume Properties
  Accessible surface: 564.927  Positive charged surface: 354.294  Negative charged surface: 206.907  Volume: 302.25
  Hydrophobic surface: 378.784  Hydrophilic surface: 186.143
 
 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


MMs03587893
PUBCHEM-ZINC06186805