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IFLAB-ZINC04248003

 MMsINC code: MMs02028764
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)=73.6016 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: 0.0719036  Sterimol/B1: 2.50043  Sterimol/B2: 2.7627  Sterimol/B3: 4.67035
  Sterimol/B4: 6.2042  Sterimol/L: 16.3561 
 
 Surface and Volume Properties
  Accessible surface: 564.117  Positive charged surface: 406.937  Negative charged surface: 157.18  Volume: 298.25
  Hydrophobic surface: 486.18  Hydrophilic surface: 77.937
 
 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


MMs02028765
IFLAB-ZINC04248003