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IBS-ZINC04516834

 MMsINC code: MMs01886651
Type: Tautomer
Formula: C15H17NO4
SMILES:   Oc1cc(N\C=C\2/CCCC(C)C/2=O)ccc1C(O)=O
InChI:   InChI=1/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/b10-8-/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.23374  SlogP: 2.7753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.019888  Sterimol/B1: 2.2623  Sterimol/B2: 2.87045  Sterimol/B3: 3.11711
  Sterimol/B4: 6.38605  Sterimol/L: 15.9064 
 
 Surface and Volume Properties
  Accessible surface: 504.043  Positive charged surface: 325.729  Negative charged surface: 178.313  Volume: 258.25
  Hydrophobic surface: 322.737  Hydrophilic surface: 181.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01886650
IBS-ZINC04516834