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PUBCHEM-ZINC02003400

 MMsINC code: MMs02844880
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(CC)C)CC(O)C
InChI:   InChI=1/C7H16O2/c1-4-7(3)9-5-6(2)8/h6-8H,4-5H2,1-3H3/t6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.5417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.71404  SlogP: 1.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147304  Sterimol/B1: 2.2116  Sterimol/B2: 3.0761  Sterimol/B3: 3.08925
  Sterimol/B4: 6.0438  Sterimol/L: 9.72047 
 
 Surface and Volume Properties
  Accessible surface: 349.409  Positive charged surface: 264.312  Negative charged surface: 85.097  Volume: 151.125
  Hydrophobic surface: 239.239  Hydrophilic surface: 110.17
 
 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.