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IBS-ZINC02293893

 MMsINC code: MMs01825698
Type: Neutral
Formula: C10H22O2
SMILES:   O(C(CC(O)(C)C)C)CC(C)C
InChI:   InChI=1/C10H22O2/c1-8(2)7-12-9(3)6-10(4,5)11/h8-9,11H,6-7H2,1-5H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.44479  SlogP: 2.2085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147671  Sterimol/B1: 2.07968  Sterimol/B2: 2.41397  Sterimol/B3: 4.10298
  Sterimol/B4: 6.49226  Sterimol/L: 12.0178 
 
 Surface and Volume Properties
  Accessible surface: 408.337  Positive charged surface: 307.688  Negative charged surface: 100.649  Volume: 202.625
  Hydrophobic surface: 293.961  Hydrophilic surface: 114.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.