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PUBCHEM-ZINC05841871

 MMsINC code: MMs03411214
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(CCC)CC)C(CO)C
InChI:   InChI=1/C9H20O2/c1-4-6-9(5-2)11-8(3)7-10/h8-10H,4-7H2,1-3H3/t8-,9+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -1.43103  SlogP: 1.9625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180357  Sterimol/B1: 2.97214  Sterimol/B2: 3.27089  Sterimol/B3: 4.22656
  Sterimol/B4: 5.49685  Sterimol/L: 10.193 
 
 Surface and Volume Properties
  Accessible surface: 392.343  Positive charged surface: 300.428  Negative charged surface: 91.9151  Volume: 186.75
  Hydrophobic surface: 279.911  Hydrophilic surface: 112.432
 
 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.