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ACDBLOCKS-ZINC03677055

 MMsINC code: MMs00001319
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(N)(CC)c1ccc(cc1)C
InChI:   InChI=1/C11H15NO2/c1-3-11(12,10(13)14)9-6-4-8(2)5-7-9/h4-7H,3,12H2,1-2H3,(H,13,14)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.04854  SlogP: 1.95512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221266  Sterimol/B1: 2.39637  Sterimol/B2: 3.22788  Sterimol/B3: 3.91416
  Sterimol/B4: 6.27675  Sterimol/L: 11.1823 
 
 Surface and Volume Properties
  Accessible surface: 400.133  Positive charged surface: 256.037  Negative charged surface: 144.097  Volume: 198.125
  Hydrophobic surface: 261.93  Hydrophilic surface: 138.203
 
 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


MMs00001320
ACDBLOCKS-ZINC03677055