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TIMTEC-ZINC00132711

 MMsINC code: MMs03946017
Type: Neutral
Formula: C22H15NO3
SMILES:   Oc1cc(\N=C\c2c3c(cc4c2cccc4)cccc3)ccc1C(O)=O
InChI:   InChI=1/C22H15NO3/c24-21-12-16(9-10-19(21)22(25)26)23-13-20-17-7-3-1-5-14(17)11-15-6-2-4-8-18(15)20/h1-13,24H,(H,25,26)/b23-13+

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Potential Energy
Epot(MMFF94)=126.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.366 g/mol  logS: -6.67283  SlogP: 5.1474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368637  Sterimol/B1: 2.50306  Sterimol/B2: 2.75464  Sterimol/B3: 4.11994
  Sterimol/B4: 9.81816  Sterimol/L: 16.3192 
 
 Surface and Volume Properties
  Accessible surface: 587.74  Positive charged surface: 308.53  Negative charged surface: 257.068  Volume: 322.125
  Hydrophobic surface: 445.662  Hydrophilic surface: 142.078
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03946018
TIMTEC-ZINC00132711