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ASINEX-ZINC00873835

 MMsINC code: MMs00202969
Type: Neutral
Formula: C10H9NO3
SMILES:   O1N=C(CC1C(O)=O)c1ccccc1
InChI:   InChI=1/C10H9NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-5,9H,6H2,(H,12,13)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=41.9433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.186 g/mol  logS: -1.94394  SlogP: 1.2642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0271798  Sterimol/B1: 2.7687  Sterimol/B2: 3.12153  Sterimol/B3: 3.52182
  Sterimol/B4: 4.18688  Sterimol/L: 12.9896 
 
 Surface and Volume Properties
  Accessible surface: 386.19  Positive charged surface: 202.745  Negative charged surface: 183.445  Volume: 174.875
  Hydrophobic surface: 239.517  Hydrophilic surface: 146.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00202970
ASINEX-ZINC00873835