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AURORAFEINCHEMIE-ZINC04651283

 MMsINC code: MMs00470114
Type: Neutral
Formula: C17H19NO4
SMILES:   O(CC(=O)NC(C(C)C)C(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C17H19NO4/c1-11(2)16(17(20)21)18-15(19)10-22-14-8-7-12-5-3-4-6-13(12)9-14/h3-9,11,16H,10H2,1-2H3,(H,18,19)(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -4.2123  SlogP: 2.444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376499  Sterimol/B1: 3.27149  Sterimol/B2: 3.87277  Sterimol/B3: 3.99356
  Sterimol/B4: 4.16272  Sterimol/L: 18.2188 
 
 Surface and Volume Properties
  Accessible surface: 558.515  Positive charged surface: 331.461  Negative charged surface: 217.388  Volume: 290.125
  Hydrophobic surface: 395.939  Hydrophilic surface: 162.576
 
 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


MMs00470115
AURORAFEINCHEMIE-ZINC04651283