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AURORAFEINCHEMIE-ZINC03399052

 MMsINC code: MMs00456184
Type: Neutral
Formula: C15H19NO4
SMILES:   O(C)c1ccc(cc1)\C=C\C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C15H19NO4/c1-10(2)14(15(18)19)16-13(17)9-6-11-4-7-12(20-3)8-5-11/h4-10,14H,1-3H3,(H,16,17)(H,18,19)/b9-6+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.32 g/mol  logS: -2.8138  SlogP: 1.9338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558127  Sterimol/B1: 2.73074  Sterimol/B2: 3.04674  Sterimol/B3: 4.22352
  Sterimol/B4: 5.79001  Sterimol/L: 16.828 
 
 Surface and Volume Properties
  Accessible surface: 535.724  Positive charged surface: 339.863  Negative charged surface: 195.861  Volume: 271.875
  Hydrophobic surface: 372.854  Hydrophilic surface: 162.87
 
 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


MMs00456185
AURORAFEINCHEMIE-ZINC03399052