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AURORAFEINCHEMIE-ZINC02386596

 MMsINC code: MMs00452817
Type: Neutral
Formula: C12H15NO4
SMILES:   O(C(C)(C)C)C(=O)Nc1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H15NO4/c1-12(2,3)17-11(16)13-9-6-4-8(5-7-9)10(14)15/h4-7H,1-3H3,(H,13,16)(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.1917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.255 g/mol  logS: -2.61482  SlogP: 2.7318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523086  Sterimol/B1: 2.15184  Sterimol/B2: 2.57089  Sterimol/B3: 4.12849
  Sterimol/B4: 5.7264  Sterimol/L: 14.9161 
 
 Surface and Volume Properties
  Accessible surface: 460.91  Positive charged surface: 285.661  Negative charged surface: 175.248  Volume: 225.5
  Hydrophobic surface: 266.56  Hydrophilic surface: 194.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00452818
AURORAFEINCHEMIE-ZINC02386596