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IBS-ZINC06138532

 MMsINC code: MMs01957302
Type: Tautomer
Formula: C17H19NO5
SMILES:   O(CC)c1cc(ccc1O)\C=C\1/N=C(C)C(C(OCC)=O)C/1=O
InChI:   InChI=1/C17H19NO5/c1-4-22-14-9-11(6-7-13(14)19)8-12-16(20)15(10(3)18-12)17(21)23-5-2/h6-9,15,19H,4-5H2,1-3H3/b12-8-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=78.5848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.341 g/mol  logS: -3.35098  SlogP: 2.3547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301597  Sterimol/B1: 2.59765  Sterimol/B2: 3.2914  Sterimol/B3: 3.46827
  Sterimol/B4: 7.2997  Sterimol/L: 17.9337 
 
 Surface and Volume Properties
  Accessible surface: 596.703  Positive charged surface: 393.262  Negative charged surface: 203.441  Volume: 302.25
  Hydrophobic surface: 422.598  Hydrophilic surface: 174.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01957300
IBS-ZINC06138532