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ASINEX-ZINC00084470

 MMsINC code: MMs00071974
Type: Neutral
Formula: C13H13NO3
SMILES:   Oc1c2NC(C3C(C=CC3)c2ccc1)C(O)=O
InChI:   InChI=1/C13H13NO3/c15-10-6-2-5-8-7-3-1-4-9(7)12(13(16)17)14-11(8)10/h1-3,5-7,9,12,14-15H,4H2,(H,16,17)/t7-,9-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=97.5284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.251 g/mol  logS: -1.48657  SlogP: 1.9306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291581  Sterimol/B1: 2.81405  Sterimol/B2: 3.81315  Sterimol/B3: 4.15816
  Sterimol/B4: 5.35332  Sterimol/L: 10.3415 
 
 Surface and Volume Properties
  Accessible surface: 416.888  Positive charged surface: 263.521  Negative charged surface: 153.367  Volume: 213.875
  Hydrophobic surface: 235.374  Hydrophilic surface: 181.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00071975
ASINEX-ZINC00084470