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CHEMBLOCK-ZINC04464020

 MMsINC code: MMs00552226
Type: Neutral
Formula: C18H21NO2
SMILES:   O=C(C)c1ccc(NC(=O)C2C3C2CCC=CCC3)cc1
InChI:   InChI=1/C18H21NO2/c1-12(20)13-8-10-14(11-9-13)19-18(21)17-15-6-4-2-3-5-7-16(15)17/h2-3,8-11,15-17H,4-7H2,1H3,(H,19,21)/b3-2-/t15-,16+,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.03306  SlogP: 3.8201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080951  Sterimol/B1: 3.72544  Sterimol/B2: 4.02966  Sterimol/B3: 4.19138
  Sterimol/B4: 4.59972  Sterimol/L: 16.5126 
 
 Surface and Volume Properties
  Accessible surface: 519.534  Positive charged surface: 341.052  Negative charged surface: 178.481  Volume: 286.5
  Hydrophobic surface: 423.343  Hydrophilic surface: 96.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.