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NCID-ZINC01726905

 MMsINC code: MMs02350565
Type: Neutral
Formula: C14H26O
SMILES:   O=C(CCC1CCCCC1)CCC(C)C
InChI:   InChI=1/C14H26O/c1-12(2)8-10-14(15)11-9-13-6-4-3-5-7-13/h12-13H,3-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.361 g/mol  logS: -4.87509  SlogP: 4.3522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037405  Sterimol/B1: 2.53078  Sterimol/B2: 2.65545  Sterimol/B3: 3.29917
  Sterimol/B4: 5.2896  Sterimol/L: 16.3245 
 
 Surface and Volume Properties
  Accessible surface: 489.515  Positive charged surface: 383.727  Negative charged surface: 105.789  Volume: 246.125
  Hydrophobic surface: 421.178  Hydrophilic surface: 68.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.