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CHEMDIV-ZINC02036656

 MMsINC code: MMs00870035
Type: Neutral
Formula: C14H16N2O4
SMILES:   O(CC)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C14H16N2O4/c1-2-20-14(19)16-12(13(17)18)7-9-8-15-11-6-4-3-5-10(9)11/h3-6,8,12,15H,2,7H2,1H3,(H,16,19)(H,17,18)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.292 g/mol  logS: -2.28225  SlogP: 1.90967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154416  Sterimol/B1: 2.69904  Sterimol/B2: 3.67096  Sterimol/B3: 4.47001
  Sterimol/B4: 8.32687  Sterimol/L: 13.8734 
 
 Surface and Volume Properties
  Accessible surface: 518.391  Positive charged surface: 324.786  Negative charged surface: 189.989  Volume: 259
  Hydrophobic surface: 321.458  Hydrophilic surface: 196.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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


MMs00870036
CHEMDIV-ZINC02036656