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APOLLO-ZINC00164965

 MMsINC code: MMs00047589
Type: Neutral
Formula: C10H11NO
SMILES:   O=C1CCCC1c1ncccc1
InChI:   InChI=1/C10H11NO/c12-10-6-3-4-8(10)9-5-1-2-7-11-9/h1-2,5,7-8H,3-4,6H2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.204 g/mol  logS: -0.9549  SlogP: 1.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123685  Sterimol/B1: 2.45117  Sterimol/B2: 2.60663  Sterimol/B3: 4.28713
  Sterimol/B4: 4.80569  Sterimol/L: 10.8597 
 
 Surface and Volume Properties
  Accessible surface: 354.003  Positive charged surface: 232.711  Negative charged surface: 121.293  Volume: 165.75
  Hydrophobic surface: 303.116  Hydrophilic surface: 50.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.