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NCID-ZINC01695452

 MMsINC code: MMs02326433
Type: Neutral
Formula: C11H17NO
SMILES:   OCc1ccc(N(CC)CC)cc1
InChI:   InChI=1/C11H17NO/c1-3-12(4-2)11-7-5-10(9-13)6-8-11/h5-8,13H,3-4,9H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.73773  SlogP: 2.2915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860584  Sterimol/B1: 2.22756  Sterimol/B2: 2.34226  Sterimol/B3: 3.60975
  Sterimol/B4: 6.63764  Sterimol/L: 11.6628 
 
 Surface and Volume Properties
  Accessible surface: 405.502  Positive charged surface: 288.399  Negative charged surface: 117.103  Volume: 198.875
  Hydrophobic surface: 284.216  Hydrophilic surface: 121.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.