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IFLAB-ZINC04276567

 MMsINC code: MMs02035005
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)CN1CC(CC(C1)C)C)c1cc(ccc1)C
InChI:   InChI=1/C17H27NO2/c1-13-5-4-6-17(8-13)20-12-16(19)11-18-9-14(2)7-15(3)10-18/h4-6,8,14-16,19H,7,9-12H2,1-3H3/t14-,15-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -2.76222  SlogP: 2.71262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575531  Sterimol/B1: 2.94096  Sterimol/B2: 3.38425  Sterimol/B3: 4.01238
  Sterimol/B4: 5.43995  Sterimol/L: 17.0162 
 
 Surface and Volume Properties
  Accessible surface: 570.801  Positive charged surface: 407.865  Negative charged surface: 162.936  Volume: 301.5
  Hydrophobic surface: 484.89  Hydrophilic surface: 85.911
 
 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


MMs02035006
IFLAB-ZINC04276567