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PUBCHEM-ZINC02534750

 MMsINC code: MMs02896301
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(C)(C)C)CCOC
InChI:   InChI=1/C7H16O2/c1-7(2,3)9-6-5-8-4/h5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.85745  SlogP: 1.4479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155997  Sterimol/B1: 1.97463  Sterimol/B2: 3.47314  Sterimol/B3: 3.75755
  Sterimol/B4: 4.76855  Sterimol/L: 10.8685 
 
 Surface and Volume Properties
  Accessible surface: 358.275  Positive charged surface: 289.823  Negative charged surface: 68.4521  Volume: 153.625
  Hydrophobic surface: 289.823  Hydrophilic surface: 68.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.