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ACROSORGANICS-ZINC02038613

 MMsINC code: MMs00012617
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CCCC(CC=O)C)(C)C)C
InChI:   InChI=1/C11H22O2/c1-10(7-9-12)6-5-8-11(2,3)13-4/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)=42.7997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -1.93782  SlogP: 2.8068  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0919423  Sterimol/B1: 2.63381  Sterimol/B2: 2.69241  Sterimol/B3: 3.88894
  Sterimol/B4: 5.10903  Sterimol/L: 13.6255 
 
 Surface and Volume Properties
  Accessible surface: 433.174  Positive charged surface: 326.647  Negative charged surface: 106.527  Volume: 214.625
  Hydrophobic surface: 315.458  Hydrophilic surface: 117.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.