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ASINEX-ZINC00106327

 MMsINC code: MMs00075977
Type: Neutral
Formula: C9H13NO3
SMILES:   OC(C(O)CO)c1ccc(N)cc1
InChI:   InChI=1/C9H13NO3/c10-7-3-1-6(2-4-7)9(13)8(12)5-11/h1-4,8-9,11-13H,5,10H2/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.4717  SlogP: -0.2491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0722759  Sterimol/B1: 2.45197  Sterimol/B2: 2.69435  Sterimol/B3: 3.6298
  Sterimol/B4: 4.76771  Sterimol/L: 12.8162 
 
 Surface and Volume Properties
  Accessible surface: 381.417  Positive charged surface: 254.824  Negative charged surface: 126.593  Volume: 175.875
  Hydrophobic surface: 192.536  Hydrophilic surface: 188.881
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.