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CHEMDIV-ZINC05724811

 MMsINC code: MMs00997282
Type: Neutral
Formula: C21H25NO3
SMILES:   OC(=O)C(Cc1cc(cc(c1)C)C)C(C(=O)NCc1ccccc1)C
InChI:   InChI=1/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(21(24)25)16(3)20(23)22-13-17-7-5-4-6-8-17/h4-11,16,19H,12-13H2,1-3H3,(H,22,23)(H,24,25)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.435 g/mol  logS: -4.14423  SlogP: 3.76561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747207  Sterimol/B1: 2.75866  Sterimol/B2: 3.85108  Sterimol/B3: 5.26801
  Sterimol/B4: 6.26766  Sterimol/L: 18.8078 
 
 Surface and Volume Properties
  Accessible surface: 641.238  Positive charged surface: 395.239  Negative charged surface: 245.999  Volume: 347.25
  Hydrophobic surface: 526.296  Hydrophilic surface: 114.942
 
 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


MMs00997283
CHEMDIV-ZINC05724811