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ENAMINE-ZINC06469274

 MMsINC code: MMs01663662
Type: Neutral
Formula: C23H20NO3-
SMILES:   O(C)c1ccccc1\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C
InChI:   InChI=1/C23H21NO3/c1-14-11-16(13-15-7-3-6-10-20(15)27-2)22-18(12-14)21(23(25)26)17-8-4-5-9-19(17)24-22/h3-10,13-14H,11-12H2,1-2H3,(H,25,26)/p-1/b16-13+/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.417 g/mol  logS: -5.75967  SlogP: 3.72977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106913  Sterimol/B1: 2.04044  Sterimol/B2: 3.5783  Sterimol/B3: 5.15161
  Sterimol/B4: 9.96931  Sterimol/L: 15.9531 
 
 Surface and Volume Properties
  Accessible surface: 617.685  Positive charged surface: 375.424  Negative charged surface: 237.526  Volume: 352.125
  Hydrophobic surface: 504.648  Hydrophilic surface: 113.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01663663
ENAMINE-ZINC06469274