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ACROSORGANICS-ZINC00152333

 MMsINC code: MMs00004610
Type: Neutral
Formula: C8H7NO
SMILES:   Oc1c2c([nH]c1)cccc2
InChI:   InChI=1/C8H7NO/c10-8-5-9-7-4-2-1-3-6(7)8/h1-5,9-10H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.15 g/mol  logS: -1.31283  SlogP: 1.8735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00815855  Sterimol/B1: 2.17906  Sterimol/B2: 2.20702  Sterimol/B3: 2.92593
  Sterimol/B4: 4.91499  Sterimol/L: 9.61282 
 
 Surface and Volume Properties
  Accessible surface: 310.403  Positive charged surface: 170.795  Negative charged surface: 133.765  Volume: 128.75
  Hydrophobic surface: 207.191  Hydrophilic surface: 103.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.