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NCID-ZINC01765702

 MMsINC code: MMs02369567
Type: Neutral
Formula: C14H24O
SMILES:   O=C1CCC(CC12CCCC2)C(C)(C)C
InChI:   InChI=1/C14H24O/c1-13(2,3)11-6-7-12(15)14(10-11)8-4-5-9-14/h11H,4-10H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.345 g/mol  logS: -4.14615  SlogP: 3.9621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20978  Sterimol/B1: 2.12204  Sterimol/B2: 3.68169  Sterimol/B3: 4.89476
  Sterimol/B4: 5.16305  Sterimol/L: 11.8028 
 
 Surface and Volume Properties
  Accessible surface: 419.99  Positive charged surface: 295.212  Negative charged surface: 124.777  Volume: 234.625
  Hydrophobic surface: 339.517  Hydrophilic surface: 80.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.