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ACROSORGANICS-ZINC00083860

 MMsINC code: MMs00003845
Type: Neutral
Formula: C10H9NO2
SMILES:   OC(=O)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.187 g/mol  logS: -1.70565  SlogP: 1.79497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785494  Sterimol/B1: 2.52  Sterimol/B2: 2.78647  Sterimol/B3: 3.45447
  Sterimol/B4: 6.04255  Sterimol/L: 11.3965 
 
 Surface and Volume Properties
  Accessible surface: 365.781  Positive charged surface: 210.451  Negative charged surface: 151.72  Volume: 167.75
  Hydrophobic surface: 227.135  Hydrophilic surface: 138.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00003846
ACROSORGANICS-ZINC00083860