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ACDBLOCKS-ZINC03050413

 MMsINC code: MMs00001212
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(N)c1ccc(cc1)C(C)C
InChI:   InChI=1/C11H15NO2/c1-7(2)8-3-5-9(6-4-8)10(12)11(13)14/h3-7,10H,12H2,1-2H3,(H,13,14)/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -2.55  SlogP: 1.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13902  Sterimol/B1: 2.09423  Sterimol/B2: 2.94251  Sterimol/B3: 4.21439
  Sterimol/B4: 4.50883  Sterimol/L: 11.723 
 
 Surface and Volume Properties
  Accessible surface: 413.029  Positive charged surface: 261.492  Negative charged surface: 151.537  Volume: 198
  Hydrophobic surface: 232.737  Hydrophilic surface: 180.292
 
 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


MMs00001213
ACDBLOCKS-ZINC03050413