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ASINEX-ZINC02026789

 MMsINC code: MMs00260848
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1ccc(cc1CCCNC)C
InChI:   InChI=1/C11H17NO/c1-9-5-6-11(13)10(8-9)4-3-7-12-2/h5-6,8,12-13H,3-4,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.50059  SlogP: 1.85259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593139  Sterimol/B1: 2.16172  Sterimol/B2: 2.77355  Sterimol/B3: 3.13929
  Sterimol/B4: 6.242  Sterimol/L: 13.8494 
 
 Surface and Volume Properties
  Accessible surface: 427.78  Positive charged surface: 319.201  Negative charged surface: 108.579  Volume: 199.375
  Hydrophobic surface: 362.313  Hydrophilic surface: 65.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00260849
ASINEX-ZINC02026789