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CHEMDIV-ZINC04164574

 MMsINC code: MMs00930181
Type: Neutral
Formula: C23H27NO3
SMILES:   Oc1cc2c(n(Cc3ccc(cc3)C(C)(C)C)c(C)c2C(OCC)=O)cc1
InChI:   InChI=1/C23H27NO3/c1-6-27-22(26)21-15(2)24(20-12-11-18(25)13-19(20)21)14-16-7-9-17(10-8-16)23(3,4)5/h7-13,25H,6,14H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.473 g/mol  logS: -6.01665  SlogP: 5.44422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173128  Sterimol/B1: 2.19214  Sterimol/B2: 2.57185  Sterimol/B3: 6.50234
  Sterimol/B4: 10.1378  Sterimol/L: 15.6027 
 
 Surface and Volume Properties
  Accessible surface: 660.884  Positive charged surface: 412.142  Negative charged surface: 243.042  Volume: 376.625
  Hydrophobic surface: 487.576  Hydrophilic surface: 173.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.