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CHEMBLOCK-ZINC00969273

 MMsINC code: MMs00509654
Type: Neutral
Formula: C16H28O
SMILES:   OC1CCC(CC1)C1C2CC(C1)C(C)(C)C2C
InChI:   InChI=1/C16H28O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-15,17H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.399 g/mol  logS: -5.80726  SlogP: 3.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111994  Sterimol/B1: 2.35369  Sterimol/B2: 2.73336  Sterimol/B3: 4.24478
  Sterimol/B4: 5.98282  Sterimol/L: 13.9387 
 
 Surface and Volume Properties
  Accessible surface: 457.811  Positive charged surface: 347.596  Negative charged surface: 110.215  Volume: 262.75
  Hydrophobic surface: 360.36  Hydrophilic surface: 97.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.