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PUBCHEM-ZINC05790033

 MMsINC code: MMs03386384
Type: Neutral
Formula: C15H15NO4
SMILES:   Oc1cc(ccc1)\C=C/1\N=C(C)C(C(OCC)=O)C\1=O
InChI:   InChI=1/C15H15NO4/c1-3-20-15(19)13-9(2)16-12(14(13)18)8-10-5-4-6-11(17)7-10/h4-8,13,17H,3H2,1-2H3/b12-8-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=60.9617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.288 g/mol  logS: -2.97339  SlogP: 1.956  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0468101  Sterimol/B1: 2.51319  Sterimol/B2: 2.82885  Sterimol/B3: 3.90893
  Sterimol/B4: 6.68128  Sterimol/L: 16.1119 
 
 Surface and Volume Properties
  Accessible surface: 523.449  Positive charged surface: 325.548  Negative charged surface: 197.902  Volume: 259.75
  Hydrophobic surface: 375.2  Hydrophilic surface: 148.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.