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PUBCHEM-ZINC03746156

 MMsINC code: MMs03068254
Type: Neutral
Formula: C23H27NO2
SMILES:   OC(=O)Cc1c2cc(ccc2[nH]c1-c1ccc(cc1)C(C)C)C(C)(C)C
InChI:   InChI=1/C23H27NO2/c1-14(2)15-6-8-16(9-7-15)22-19(13-21(25)26)18-12-17(23(3,4)5)10-11-20(18)24-22/h6-12,14,24H,13H2,1-5H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.474 g/mol  logS: -7.62477  SlogP: 5.88287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457038  Sterimol/B1: 2.19651  Sterimol/B2: 4.48596  Sterimol/B3: 4.86502
  Sterimol/B4: 6.02733  Sterimol/L: 18.3794 
 
 Surface and Volume Properties
  Accessible surface: 636.385  Positive charged surface: 401.904  Negative charged surface: 231.016  Volume: 364.125
  Hydrophobic surface: 441.174  Hydrophilic surface: 195.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068255
PUBCHEM-ZINC03746156