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AURORAFEINCHEMIE-ZINC03953314

 MMsINC code: MMs00458311
Type: Neutral
Formula: C15H17NO4
SMILES:   O(C(OC)c1cc(nc2c1cccc2)CCC(O)=O)C
InChI:   InChI=1/C15H17NO4/c1-19-15(20-2)12-9-10(7-8-14(17)18)16-13-6-4-3-5-11(12)13/h3-6,9,15H,7-8H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -2.1787  SlogP: 2.63887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070702  Sterimol/B1: 2.22529  Sterimol/B2: 2.465  Sterimol/B3: 4.70375
  Sterimol/B4: 9.48856  Sterimol/L: 14.2476 
 
 Surface and Volume Properties
  Accessible surface: 519.376  Positive charged surface: 353.614  Negative charged surface: 160.063  Volume: 265.125
  Hydrophobic surface: 394.584  Hydrophilic surface: 124.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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


MMs00458312
AURORAFEINCHEMIE-ZINC03953314