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PUBCHEM-ZINC02581959

 MMsINC code: MMs02904106
Type: Neutral
Formula: C11H24O2
SMILES:   O(C(CCCC(C(O)C)C)(C)C)C
InChI:   InChI=1/C11H24O2/c1-9(10(2)12)7-6-8-11(3,4)13-5/h9-10,12H,6-8H2,1-5H3/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.311 g/mol  logS: -1.52112  SlogP: 2.5986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100999  Sterimol/B1: 2.11024  Sterimol/B2: 3.25548  Sterimol/B3: 3.42415
  Sterimol/B4: 5.8675  Sterimol/L: 12.7652 
 
 Surface and Volume Properties
  Accessible surface: 444.337  Positive charged surface: 351.181  Negative charged surface: 93.1561  Volume: 219
  Hydrophobic surface: 327.303  Hydrophilic surface: 117.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.