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NCID-ZINC01656336

 MMsINC code: MMs02294842
Type: Neutral
Formula: C11H17NO
SMILES:   OCCNCC(C)c1ccccc1
InChI:   InChI=1/C11H17NO/c1-10(9-12-7-8-13)11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.18608  SlogP: 1.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120509  Sterimol/B1: 2.32256  Sterimol/B2: 2.36518  Sterimol/B3: 4.57543
  Sterimol/B4: 4.77767  Sterimol/L: 13.7507 
 
 Surface and Volume Properties
  Accessible surface: 425.266  Positive charged surface: 305.819  Negative charged surface: 119.448  Volume: 200.75
  Hydrophobic surface: 341.469  Hydrophilic surface: 83.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02294843
NCID-ZINC01656336