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AURORAFEINCHEMIE-ZINC03851724

 MMsINC code: MMs00457422
Type: Neutral
Formula: C11H16N2O2
SMILES:   OC(C(NC(=O)CN)C)c1ccccc1
InChI:   InChI=1/C11H16N2O2/c1-8(13-10(14)7-12)11(15)9-5-3-2-4-6-9/h2-6,8,11,15H,7,12H2,1H3,(H,13,14)/t8-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.261 g/mol  logS: -1.34704  SlogP: 0.2789  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215384  Sterimol/B1: 2.35062  Sterimol/B2: 3.26287  Sterimol/B3: 3.59035
  Sterimol/B4: 6.98667  Sterimol/L: 11.1865 
 
 Surface and Volume Properties
  Accessible surface: 428.886  Positive charged surface: 278.796  Negative charged surface: 150.09  Volume: 210.625
  Hydrophobic surface: 277.632  Hydrophilic surface: 151.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00457423
AURORAFEINCHEMIE-ZINC03851724