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NCID-ZINC01706698

 MMsINC code: MMs02335137
Type: Ionized
Formula: C23H28NO2-
SMILES:   O=C([O-])CCn1c2c(cc(cc2)C(C)(C)C)c2cc(ccc12)C(C)(C)C
InChI:   InChI=1/C23H29NO2/c1-22(2,3)15-7-9-19-17(13-15)18-14-16(23(4,5)6)8-10-20(18)24(19)12-11-21(25)26/h7-10,13-14H,11-12H2,1-6H3,(H,25,26)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.482 g/mol  logS: -7.59284  SlogP: 4.7959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790352  Sterimol/B1: 3.54195  Sterimol/B2: 3.73832  Sterimol/B3: 3.7916
  Sterimol/B4: 9.60769  Sterimol/L: 15.5069 
 
 Surface and Volume Properties
  Accessible surface: 641.254  Positive charged surface: 392.468  Negative charged surface: 237.431  Volume: 370.875
  Hydrophobic surface: 455.9  Hydrophilic surface: 185.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02335136
NCID-ZINC01706698