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VITASM-ZINC04827293

MMsINC code: MMs03966818

Type: Neutral
Formula: C21H17NO3
SMILES:   O(C)c1c2c(cccc2\C=N/c2cc(ccc2)\C=C\C(O)=O)ccc1
InChI:   InChI=1/C21H17NO3/c1-25-19-10-4-7-16-6-3-8-17(21(16)19)14-22-18-9-2-5-15(13-18)11-12-20(23)24/h2-14H,1H3,(H,23,24)/b12-11+,22-14-

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Potential Energy
Epot(MMFF94)=129.236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -5.7131  SlogP: 4.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496049  Sterimol/B1: 2.55214  Sterimol/B2: 3.32062  Sterimol/B3: 4.0451
  Sterimol/B4: 7.58052  Sterimol/L: 17.5591 
 
 Surface and Volume Properties
  Accessible surface: 573.796  Positive charged surface: 341.216  Negative charged surface: 223.834  Volume: 320
  Hydrophobic surface: 440.407  Hydrophilic surface: 133.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03966819
VITASM-ZINC04827293