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IFLAB-ZINC04248002

 MMsINC code: MMs02028762
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CC(CC(C1)C)C)c1ccccc1C
InChI:   InChI=1/C17H27NO2/c1-13-8-14(2)10-18(9-13)11-16(19)12-20-17-7-5-4-6-15(17)3/h4-7,13-14,16,19H,8-12H2,1-3H3/t13-,14-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.6661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.44877  SlogP: 2.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0462261  Sterimol/B1: 2.23213  Sterimol/B2: 3.08731  Sterimol/B3: 3.94005
  Sterimol/B4: 6.6665  Sterimol/L: 17.1354 
 
 Surface and Volume Properties
  Accessible surface: 559.413  Positive charged surface: 410.08  Negative charged surface: 149.333  Volume: 300.375
  Hydrophobic surface: 484.962  Hydrophilic surface: 74.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02028763
IFLAB-ZINC04248002