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ENAMINE-ZINC03407323

 MMsINC code: MMs01423620
Type: Neutral
Formula: C20H17N2O3-
SMILES:   O(C)c1ccccc1-c1nn(cc1\C=C\C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/p-1/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.367 g/mol  logS: -4.66406  SlogP: 2.6365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174908  Sterimol/B1: 2.13047  Sterimol/B2: 5.04651  Sterimol/B3: 6.41977
  Sterimol/B4: 7.48816  Sterimol/L: 14.7683 
 
 Surface and Volume Properties
  Accessible surface: 608.023  Positive charged surface: 336.882  Negative charged surface: 271.141  Volume: 326.875
  Hydrophobic surface: 463.828  Hydrophilic surface: 144.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs01423621
ENAMINE-ZINC03407323