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NCID-ZINC04403843

 MMsINC code: MMs02384928
Type: Neutral
Formula: C22H27NO3
SMILES:   O=C1CC2C(CCCC2(c2c1cc(cc2)C(OC(=O)C)(C)C)C)(C#N)C
InChI:   InChI=1/C22H27NO3/c1-14(24)26-20(2,3)15-7-8-17-16(11-15)18(25)12-19-21(4,13-23)9-6-10-22(17,19)5/h7-8,11,19H,6,9-10,12H2,1-5H3/t19-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=188.275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.462 g/mol  logS: -5.29532  SlogP: 4.97038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160922  Sterimol/B1: 2.76583  Sterimol/B2: 3.8142  Sterimol/B3: 4.8671
  Sterimol/B4: 6.15382  Sterimol/L: 14.732 
 
 Surface and Volume Properties
  Accessible surface: 559.73  Positive charged surface: 358.193  Negative charged surface: 201.537  Volume: 349
  Hydrophobic surface: 418.001  Hydrophilic surface: 141.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.