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NCID-ZINC01652175

 MMsINC code: MMs02291454
Type: Neutral
Formula: C17H26O2
SMILES:   O1C(OCC(CC)C1CCC)(CC)c1ccccc1
InChI:   InChI=1/C17H26O2/c1-4-10-16-14(5-2)13-18-17(6-3,19-16)15-11-8-7-9-12-15/h7-9,11-12,14,16H,4-6,10,13H2,1-3H3/t14-,16+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -4.34046  SlogP: 4.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.547067  Sterimol/B1: 2.51412  Sterimol/B2: 4.45011  Sterimol/B3: 6.35047
  Sterimol/B4: 8.32401  Sterimol/L: 11.7573 
 
 Surface and Volume Properties
  Accessible surface: 513.444  Positive charged surface: 364.519  Negative charged surface: 148.925  Volume: 287.875
  Hydrophobic surface: 441.759  Hydrophilic surface: 71.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.