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MDPI-ZINC04262737

 MMsINC code: MMs02184892
Type: Neutral
Formula: C15H17NO4
SMILES:   O1c2c(C=C(/C(=N/CC(OC)OC)/C)C1=O)cccc2
InChI:   InChI=1/C15H17NO4/c1-10(16-9-14(18-2)19-3)12-8-11-6-4-5-7-13(11)20-15(12)17/h4-8,14H,9H2,1-3H3/b16-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -3.38008  SlogP: 2.0688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161065  Sterimol/B1: 2.16984  Sterimol/B2: 3.59056  Sterimol/B3: 4.58839
  Sterimol/B4: 7.46883  Sterimol/L: 14.4762 
 
 Surface and Volume Properties
  Accessible surface: 508.865  Positive charged surface: 356.245  Negative charged surface: 152.619  Volume: 267.375
  Hydrophobic surface: 444.371  Hydrophilic surface: 64.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02184893
MDPI-ZINC04262737