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CHEMBRIDGE-ZINC02496524

 MMsINC code: MMs00711506
Type: Ionized
Formula: C22H26NO3-
SMILES:   O=C(Nc1ccccc1C(=O)[O-])c1cc(cc(c1)C(C)(C)C)C(C)(C)C
InChI:   InChI=1/C22H27NO3/c1-21(2,3)15-11-14(12-16(13-15)22(4,5)6)19(24)23-18-10-8-7-9-17(18)20(25)26/h7-13H,1-6H3,(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)=76.8363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.454 g/mol  logS: -7.62388  SlogP: 3.8974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778305  Sterimol/B1: 2.11154  Sterimol/B2: 3.65272  Sterimol/B3: 4.09379
  Sterimol/B4: 9.69789  Sterimol/L: 16.0781 
 
 Surface and Volume Properties
  Accessible surface: 619.742  Positive charged surface: 375.345  Negative charged surface: 244.397  Volume: 364.125
  Hydrophobic surface: 431.654  Hydrophilic surface: 188.088
 
 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:


MMs00711505
CHEMBRIDGE-ZINC02496524