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PUBCHEM-ZINC06394152

 MMsINC code: MMs03704775
Type: Ionized
Formula: C22H22NO3-
SMILES:   O=C(Nc1cc2c(cc1)C(C=CC2(C)C)(C)C)c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C22H23NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-13H,1-4H3,(H,23,24)(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.422 g/mol  logS: -6.99722  SlogP: 3.4274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576824  Sterimol/B1: 2.48964  Sterimol/B2: 2.91726  Sterimol/B3: 4.81213
  Sterimol/B4: 7.05272  Sterimol/L: 18.1527 
 
 Surface and Volume Properties
  Accessible surface: 617.406  Positive charged surface: 354.884  Negative charged surface: 262.522  Volume: 351.125
  Hydrophobic surface: 410.699  Hydrophilic surface: 206.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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Parent related molecule:


MMs03704774
PUBCHEM-ZINC06394152