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PUBCHEM-ZINC02533903

 MMsINC code: MMs02896170
Type: Neutral
Formula: C11H17NO
SMILES:   OCCCNCc1ccc(cc1)C
InChI:   InChI=1/C11H17NO/c1-10-3-5-11(6-4-10)9-12-7-2-8-13/h3-6,12-13H,2,7-9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.59853  SlogP: 1.73342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597696  Sterimol/B1: 2.41475  Sterimol/B2: 3.58239  Sterimol/B3: 3.6959
  Sterimol/B4: 4.06277  Sterimol/L: 15.4415 
 
 Surface and Volume Properties
  Accessible surface: 442.01  Positive charged surface: 315.478  Negative charged surface: 126.532  Volume: 200
  Hydrophobic surface: 365.737  Hydrophilic surface: 76.273
 
 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


MMs02896171
PUBCHEM-ZINC02533903