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NCID-ZINC04692403

 MMsINC code: MMs02393978
Type: Neutral
Formula: C16H30O
SMILES:   O=C1CCC(CC1C(CCC)C)C(CCC)C
InChI:   InChI=1/C16H30O/c1-5-7-12(3)14-9-10-16(17)15(11-14)13(4)8-6-2/h12-15H,5-11H2,1-4H3/t12-,13-,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.415 g/mol  logS: -5.59208  SlogP: 4.8442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151974  Sterimol/B1: 3.07199  Sterimol/B2: 3.53472  Sterimol/B3: 4.12767
  Sterimol/B4: 7.91944  Sterimol/L: 12.223 
 
 Surface and Volume Properties
  Accessible surface: 497.312  Positive charged surface: 351.988  Negative charged surface: 145.324  Volume: 279.625
  Hydrophobic surface: 379.239  Hydrophilic surface: 118.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.