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PUBCHEM-ZINC05853375

 MMsINC code: MMs03418164
Type: Neutral
Formula: C11H17NO
SMILES:   Oc1ccc(cc1)CC(NCC)C
InChI:   InChI=1/C11H17NO/c1-3-12-9(2)8-10-4-6-11(13)7-5-10/h4-7,9,12-13H,3,8H2,1-2H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.47932  SlogP: 1.93267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141343  Sterimol/B1: 2.06288  Sterimol/B2: 3.0691  Sterimol/B3: 3.63022
  Sterimol/B4: 6.9399  Sterimol/L: 11.5059 
 
 Surface and Volume Properties
  Accessible surface: 413.928  Positive charged surface: 283.082  Negative charged surface: 130.846  Volume: 199
  Hydrophobic surface: 313.046  Hydrophilic surface: 100.882
 
 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


MMs03418165
PUBCHEM-ZINC05853375