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PUBCHEM-ZINC03634982

 MMsINC code: MMs03029248
Type: Neutral
Formula: C9H11NO
SMILES:   OC1c2c(CC1N)cccc2
InChI:   InChI=1/C9H11NO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5,10H2/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.193 g/mol  logS: -1.03113  SlogP: 0.69887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125572  Sterimol/B1: 2.90951  Sterimol/B2: 3.32502  Sterimol/B3: 3.33926
  Sterimol/B4: 4.84466  Sterimol/L: 9.62945 
 
 Surface and Volume Properties
  Accessible surface: 340.047  Positive charged surface: 225.769  Negative charged surface: 114.278  Volume: 151.75
  Hydrophobic surface: 244.85  Hydrophilic surface: 95.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03029249
PUBCHEM-ZINC03634982