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PUBCHEM-ZINC02244254

 MMsINC code: MMs02884613
Type: Neutral
Formula: C17H19NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C17H19NO4/c1-17(2,3)22-16(21)18-14(15(19)20)13-10-6-8-11-7-4-5-9-12(11)13/h4-10,14H,1-3H3,(H,18,21)(H,19,20)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.46318  SlogP: 3.5857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106981  Sterimol/B1: 3.66777  Sterimol/B2: 3.91975  Sterimol/B3: 4.65789
  Sterimol/B4: 6.12623  Sterimol/L: 15.3296 
 
 Surface and Volume Properties
  Accessible surface: 546.314  Positive charged surface: 313.781  Negative charged surface: 222.971  Volume: 290.75
  Hydrophobic surface: 385.449  Hydrophilic surface: 160.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02884614
PUBCHEM-ZINC02244254