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ACROSORGANICS-ZINC02579363

 MMsINC code: MMs00014769
Type: Neutral
Formula: C15H21NO4
SMILES:   O(C(C)(C)C)C(=O)NC(C(C)c1ccccc1)C(O)=O
InChI:   InChI=1/C15H21NO4/c1-10(11-8-6-5-7-9-11)12(13(17)18)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.336 g/mol  logS: -2.84854  SlogP: 2.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0992912  Sterimol/B1: 2.10831  Sterimol/B2: 2.99472  Sterimol/B3: 4.83485
  Sterimol/B4: 6.58103  Sterimol/L: 15.7184 
 
 Surface and Volume Properties
  Accessible surface: 523.234  Positive charged surface: 339.034  Negative charged surface: 184.2  Volume: 277.25
  Hydrophobic surface: 350.423  Hydrophilic surface: 172.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00014770
ACROSORGANICS-ZINC02579363