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NCID-ZINC01571259

 MMsINC code: MMs02231421
Type: Neutral
Formula: C11H22O
SMILES:   O=C(CCC(CCCC)CC)C
InChI:   InChI=1/C11H22O/c1-4-6-7-11(5-2)9-8-10(3)12/h11H,4-9H2,1-3H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.296 g/mol  logS: -3.74492  SlogP: 3.572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0771011  Sterimol/B1: 2.65955  Sterimol/B2: 2.68154  Sterimol/B3: 3.22412
  Sterimol/B4: 7.07368  Sterimol/L: 13.2811 
 
 Surface and Volume Properties
  Accessible surface: 437.753  Positive charged surface: 319.204  Negative charged surface: 118.55  Volume: 207.625
  Hydrophobic surface: 355.5  Hydrophilic surface: 82.253
 
 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.