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MDPI-ZINC04262733

MMsINC code: MMs02184884

Type: Neutral
Formula: C13H13NO3
SMILES:   O1c2c(C=C(/C(=N/CCO)/C)C1=O)cccc2
InChI:   InChI=1/C13H13NO3/c1-9(14-6-7-15)11-8-10-4-2-3-5-12(10)17-13(11)16/h2-5,8,15H,6-7H2,1H3/b14-9-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.6474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -3.01153  SlogP: 1.4422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17675  Sterimol/B1: 2.26078  Sterimol/B2: 2.53886  Sterimol/B3: 5.14605
  Sterimol/B4: 6.73801  Sterimol/L: 12.8101 
 
 Surface and Volume Properties
  Accessible surface: 451.898  Positive charged surface: 282.163  Negative charged surface: 169.735  Volume: 223.625
  Hydrophobic surface: 337.399  Hydrophilic surface: 114.499
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs02184885
MDPI-ZINC04262733