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PUBCHEM-ZINC05314309

 MMsINC code: MMs03237737
Type: Neutral
Formula: C21H27NO3
SMILES:   Oc1c(cc(Nc2cc(ccc2)C(O)=O)cc1C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C21H27NO3/c1-20(2,3)16-11-15(12-17(18(16)23)21(4,5)6)22-14-9-7-8-13(10-14)19(24)25/h7-12,22-23H,1-6H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -6.02491  SlogP: 5.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977511  Sterimol/B1: 2.04233  Sterimol/B2: 3.71051  Sterimol/B3: 3.95852
  Sterimol/B4: 8.98002  Sterimol/L: 16.3982 
 
 Surface and Volume Properties
  Accessible surface: 601.878  Positive charged surface: 380.789  Negative charged surface: 221.089  Volume: 349.25
  Hydrophobic surface: 375.286  Hydrophilic surface: 226.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03237738
PUBCHEM-ZINC05314309