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KEYORGANICS-ZINC04002745

 MMsINC code: MMs02115429
Type: Neutral
Formula: C15H15NO4
SMILES:   O=C1CCCC(=O)C1\C=N\C(C(O)=O)c1ccccc1
InChI:   InChI=1/C15H15NO4/c17-12-7-4-8-13(18)11(12)9-16-14(15(19)20)10-5-2-1-3-6-10/h1-3,5-6,9,11,14H,4,7-8H2,(H,19,20)/b16-9+/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=51.6939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.01523  SlogP: 1.9169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848012  Sterimol/B1: 2.23201  Sterimol/B2: 3.46422  Sterimol/B3: 3.81283
  Sterimol/B4: 7.00011  Sterimol/L: 14.2268 
 
 Surface and Volume Properties
  Accessible surface: 506.916  Positive charged surface: 295.544  Negative charged surface: 211.372  Volume: 255.625
  Hydrophobic surface: 346.716  Hydrophilic surface: 160.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02115431
KEYORGANICS-ZINC04002745


MMs02115432
KEYORGANICS-ZINC04002745


MMs02115430
KEYORGANICS-ZINC04002745


MMs02115433
KEYORGANICS-ZINC04002745


MMs02115434
KEYORGANICS-ZINC04002745