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AURORAFEINCHEMIE-ZINC03220750

 MMsINC code: MMs00455724
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)C(NC(=O)c1cc(ccc1)C)C(C)C
InChI:   InChI=1/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-6-4-5-9(3)7-10/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.73152  SlogP: 1.83402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575325  Sterimol/B1: 2.474  Sterimol/B2: 2.69355  Sterimol/B3: 3.5431
  Sterimol/B4: 5.58207  Sterimol/L: 13.7596 
 
 Surface and Volume Properties
  Accessible surface: 461.246  Positive charged surface: 279.479  Negative charged surface: 181.767  Volume: 233.625
  Hydrophobic surface: 317.483  Hydrophilic surface: 143.763
 
 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


MMs00455725
AURORAFEINCHEMIE-ZINC03220750