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ACROSORGANICS-ZINC00133575

 MMsINC code: MMs00004414
Type: Neutral
Formula: C9H9NO2
SMILES:   OC(=O)C1Nc2c(C1)cccc2
InChI:   InChI=1/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.176 g/mol  logS: -1.36105  SlogP: 1.10777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779786  Sterimol/B1: 2.88172  Sterimol/B2: 3.21746  Sterimol/B3: 3.35728
  Sterimol/B4: 4.6704  Sterimol/L: 11.2244 
 
 Surface and Volume Properties
  Accessible surface: 350.844  Positive charged surface: 212.17  Negative charged surface: 138.674  Volume: 154.25
  Hydrophobic surface: 231.3  Hydrophilic surface: 119.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00004415
ACROSORGANICS-ZINC00133575