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FRINTON-ZINC02584541

 MMsINC code: MMs01728079
Type: Neutral
Formula: C11H17NO
SMILES:   O(CCCC)c1ccc(cc1)CN
InChI:   InChI=1/C11H17NO/c1-2-3-8-13-11-6-4-10(9-12)5-7-11/h4-7H,2-3,8-9,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.9824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -2.14438  SlogP: 2.5906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292397  Sterimol/B1: 2.62093  Sterimol/B2: 2.85233  Sterimol/B3: 3.2929
  Sterimol/B4: 4.36205  Sterimol/L: 15.2642 
 
 Surface and Volume Properties
  Accessible surface: 436.226  Positive charged surface: 319.444  Negative charged surface: 116.781  Volume: 199.375
  Hydrophobic surface: 333.579  Hydrophilic surface: 102.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01728080
FRINTON-ZINC02584541