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NCID-ZINC01697154

 MMsINC code: MMs02327774
Type: Neutral
Formula: C17H28O
SMILES:   OCC(C(CCCC)CC)c1cc(ccc1C)C
InChI:   InChI=1/C17H28O/c1-5-7-8-15(6-2)17(12-18)16-11-13(3)9-10-14(16)4/h9-11,15,17-18H,5-8,12H2,1-4H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.4583  SlogP: 4.59574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283894  Sterimol/B1: 3.02904  Sterimol/B2: 5.58607  Sterimol/B3: 5.72639
  Sterimol/B4: 6.01841  Sterimol/L: 13.0299 
 
 Surface and Volume Properties
  Accessible surface: 520.497  Positive charged surface: 367.553  Negative charged surface: 152.945  Volume: 288.125
  Hydrophobic surface: 430.754  Hydrophilic surface: 89.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.