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NCID-ZINC01678024

 MMsINC code: MMs02312917
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(=O)C)CC(CCCC(C)C)C
InChI:   InChI=1/C11H22O2/c1-9(2)6-5-7-10(3)8-13-11(4)12/h9-10H,5-8H2,1-4H3/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -3.31292  SlogP: 3.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429593  Sterimol/B1: 2.19775  Sterimol/B2: 2.84773  Sterimol/B3: 3.13896
  Sterimol/B4: 4.72766  Sterimol/L: 15.8303 
 
 Surface and Volume Properties
  Accessible surface: 456.808  Positive charged surface: 334.458  Negative charged surface: 122.349  Volume: 217.25
  Hydrophobic surface: 352.758  Hydrophilic surface: 104.05
 
 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.