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ENAMINE-ZINC00488417

 MMsINC code: MMs01231455
Type: Neutral
Formula: C9H8O3
SMILES:   O1C(C1C(O)=O)c1ccccc1
InChI:   InChI=1/C9H8O3/c10-9(11)8-7(12-8)6-4-2-1-3-5-6/h1-5,7-8H,(H,10,11)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 164.16 g/mol  logS: -1.64576  SlogP: 1.3066  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0491638  Sterimol/B1: 2.68654  Sterimol/B2: 3.30422  Sterimol/B3: 3.56784
  Sterimol/B4: 3.99691  Sterimol/L: 11.6767 
 
 Surface and Volume Properties
  Accessible surface: 353.932  Positive charged surface: 191.469  Negative charged surface: 162.464  Volume: 152.625
  Hydrophobic surface: 235.525  Hydrophilic surface: 118.407
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01231456
ENAMINE-ZINC00488417