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PUBCHEM-ZINC02003238

 MMsINC code: MMs02844806
Type: Neutral
Formula: C9H20O2
SMILES:   O(C(CC(C)C)C)CC(O)C
InChI:   InChI=1/C9H20O2/c1-7(2)5-9(4)11-6-8(3)10/h7-10H,5-6H2,1-4H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.6098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.257 g/mol  logS: -1.74448  SlogP: 1.8184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192668  Sterimol/B1: 2.10914  Sterimol/B2: 3.45477  Sterimol/B3: 4.87901
  Sterimol/B4: 5.39452  Sterimol/L: 11.2196 
 
 Surface and Volume Properties
  Accessible surface: 402.127  Positive charged surface: 305.112  Negative charged surface: 97.0159  Volume: 188
  Hydrophobic surface: 277.89  Hydrophilic surface: 124.237
 
 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.