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KEYORGANICS-ZINC02509216

 MMsINC code: MMs02110338
Type: Tautomer
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-/m1/s1

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Potential Energy
Epot(MMFF94)=68.9659 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: 0.159397  Sterimol/B1: 2.26229  Sterimol/B2: 3.44317  Sterimol/B3: 4.26937
  Sterimol/B4: 7.00714  Sterimol/L: 12.8172 
 
 Surface and Volume Properties
  Accessible surface: 491.725  Positive charged surface: 284.351  Negative charged surface: 207.373  Volume: 253.75
  Hydrophobic surface: 325.938  Hydrophilic surface: 165.787
 
 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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Parent related molecule:


MMs02110337
KEYORGANICS-ZINC02509216