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ENAMINE-ZINC03491492

 MMsINC code: MMs01471573
Type: Neutral
Formula: C18H15N2O3-
SMILES:   O(C)c1cc(ccc1)-c1nn(cc1C(=O)[O-])Cc1ccccc1
InChI:   InChI=1/C18H16N2O3/c1-23-15-9-5-8-14(10-15)17-16(18(21)22)12-20(19-17)11-13-6-3-2-4-7-13/h2-10,12H,11H2,1H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.329 g/mol  logS: -4.15824  SlogP: 2.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110715  Sterimol/B1: 3.0516  Sterimol/B2: 3.26372  Sterimol/B3: 5.41461
  Sterimol/B4: 7.37512  Sterimol/L: 16.1807 
 
 Surface and Volume Properties
  Accessible surface: 561.276  Positive charged surface: 333.674  Negative charged surface: 227.602  Volume: 295.625
  Hydrophobic surface: 435.278  Hydrophilic surface: 125.998
 
 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


MMs01471574
ENAMINE-ZINC03491492