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BACHEM-ZINC00142845

 MMsINC code: MMs00482074
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C12H15NO3/c1-8(2)10(12(15)16)13-11(14)9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.2576  SlogP: 1.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873521  Sterimol/B1: 3.15303  Sterimol/B2: 3.41239  Sterimol/B3: 3.91122
  Sterimol/B4: 4.50735  Sterimol/L: 13.4446 
 
 Surface and Volume Properties
  Accessible surface: 439.07  Positive charged surface: 256.375  Negative charged surface: 182.696  Volume: 215.125
  Hydrophobic surface: 292.239  Hydrophilic surface: 146.831
 
 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


MMs00482075
BACHEM-ZINC00142845