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AURORAFEINCHEMIE-ZINC00534027

 MMsINC code: MMs00447349
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)C(NC(=O)Nc1cc(C)c(cc1)C)C
InChI:   InChI=1/C12H16N2O3/c1-7-4-5-10(6-8(7)2)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.69908  SlogP: 1.89804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512362  Sterimol/B1: 2.88813  Sterimol/B2: 3.53383  Sterimol/B3: 3.56402
  Sterimol/B4: 5.20636  Sterimol/L: 15.1831 
 
 Surface and Volume Properties
  Accessible surface: 474.383  Positive charged surface: 295.592  Negative charged surface: 178.791  Volume: 230.375
  Hydrophobic surface: 304.081  Hydrophilic surface: 170.302
 
 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


MMs00447350
AURORAFEINCHEMIE-ZINC00534027