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PUBCHEM-ZINC02007352

 MMsINC code: MMs02847041
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(C)C)CCC(O)C
InChI:   InChI=1/C7H16O2/c1-6(2)9-5-4-7(3)8/h6-8H,4-5H2,1-3H3/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2436 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: 0.0731225  Sterimol/B1: 2.26248  Sterimol/B2: 2.54743  Sterimol/B3: 3.30324
  Sterimol/B4: 4.76831  Sterimol/L: 12.001 
 
 Surface and Volume Properties
  Accessible surface: 367.293  Positive charged surface: 275.901  Negative charged surface: 91.3923  Volume: 151.5
  Hydrophobic surface: 250.51  Hydrophilic surface: 116.783
 
 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.