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ENAMINE-ZINC06508624

 MMsINC code: MMs01665073
Type: Neutral
Formula: C21H20NO3-
SMILES:   o1c2c(nc1/C(=C/c1ccc(cc1)C(C)(C)C)/CC(=O)[O-])cccc2
InChI:   InChI=1/C21H21NO3/c1-21(2,3)16-10-8-14(9-11-16)12-15(13-19(23)24)20-22-17-6-4-5-7-18(17)25-20/h4-12H,13H2,1-3H3,(H,23,24)/p-1/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.395 g/mol  logS: -6.26137  SlogP: 3.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488665  Sterimol/B1: 3.44983  Sterimol/B2: 3.83723  Sterimol/B3: 4.58104
  Sterimol/B4: 5.4865  Sterimol/L: 18.3742 
 
 Surface and Volume Properties
  Accessible surface: 604.915  Positive charged surface: 352.16  Negative charged surface: 252.755  Volume: 334.5
  Hydrophobic surface: 451.749  Hydrophilic surface: 153.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs01665074
ENAMINE-ZINC06508624