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NCID-ZINC04963769

 MMsINC code: MMs02420423
Type: Neutral
Formula: C11H15NO
SMILES:   OC1c2c(CCCC1N)cccc2
InChI:   InChI=1/C11H15NO/c12-10-7-3-5-8-4-1-2-6-9(8)11(10)13/h1-2,4,6,10-11,13H,3,5,7,12H2/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.247 g/mol  logS: -1.74812  SlogP: 1.47907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145947  Sterimol/B1: 2.5923  Sterimol/B2: 3.507  Sterimol/B3: 4.16579
  Sterimol/B4: 4.46047  Sterimol/L: 10.5859 
 
 Surface and Volume Properties
  Accessible surface: 371.444  Positive charged surface: 251.707  Negative charged surface: 119.736  Volume: 184.875
  Hydrophobic surface: 278.059  Hydrophilic surface: 93.385
 
 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


MMs02420424
NCID-ZINC04963769