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PUBCHEM-ZINC00559552

 MMsINC code: MMs02702939
Type: Neutral
Formula: C18H23NO2
SMILES:   OC(=O)CCc1n(CC(C)C)c(cc1)-c1ccc(cc1)C
InChI:   InChI=1/C18H23NO2/c1-13(2)12-19-16(9-11-18(20)21)8-10-17(19)15-6-4-14(3)5-7-15/h4-8,10,13H,9,11-12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.387 g/mol  logS: -3.38767  SlogP: 4.40309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859983  Sterimol/B1: 3.1523  Sterimol/B2: 4.34124  Sterimol/B3: 4.72333
  Sterimol/B4: 5.53078  Sterimol/L: 16.2521 
 
 Surface and Volume Properties
  Accessible surface: 540.463  Positive charged surface: 333.047  Negative charged surface: 207.415  Volume: 298.625
  Hydrophobic surface: 401.599  Hydrophilic surface: 138.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02702940
PUBCHEM-ZINC00559552