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IBS-ZINC00534966

 MMsINC code: MMs01749094
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)C(NC(=O)Nc1cc(ccc1)CC)C
InChI:   InChI=1/C12H16N2O3/c1-3-9-5-4-6-10(7-9)14-12(17)13-8(2)11(15)16/h4-8H,3H2,1-2H3,(H,15,16)(H2,13,14,17)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.74038  SlogP: 1.84357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704324  Sterimol/B1: 2.45065  Sterimol/B2: 3.1017  Sterimol/B3: 3.7972
  Sterimol/B4: 7.11606  Sterimol/L: 14.0638 
 
 Surface and Volume Properties
  Accessible surface: 472.868  Positive charged surface: 302.051  Negative charged surface: 170.817  Volume: 231.125
  Hydrophobic surface: 284.455  Hydrophilic surface: 188.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01749095
IBS-ZINC00534966