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CHEMDIV-ZINC05379003

 MMsINC code: MMs00995982
Type: Neutral
Formula: C21H25NO3
SMILES:   OC(=O)C(C(Cc1cc(cc(c1)C)C)C(=O)NCc1ccccc1)C
InChI:   InChI=1/C21H25NO3/c1-14-9-15(2)11-18(10-14)12-19(16(3)21(24)25)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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.424 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: 0.0820612  Sterimol/B1: 2.11129  Sterimol/B2: 3.05416  Sterimol/B3: 4.79225
  Sterimol/B4: 8.8937  Sterimol/L: 17.1207 
 
 Surface and Volume Properties
  Accessible surface: 619.936  Positive charged surface: 381.001  Negative charged surface: 238.935  Volume: 346.875
  Hydrophobic surface: 505.956  Hydrophilic surface: 113.98
 
 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


MMs00995983
CHEMDIV-ZINC05379003