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PUBCHEM-ZINC05368227

 MMsINC code: MMs03249406
Type: Neutral
Formula: C9H18O2
SMILES:   OC(CC(O)C)CCCC=C
InChI:   InChI=1/C9H18O2/c1-3-4-5-6-9(11)7-8(2)10/h3,8-11H,1,4-7H2,2H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.43648  SlogP: 1.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057076  Sterimol/B1: 2.52085  Sterimol/B2: 2.92501  Sterimol/B3: 3.19209
  Sterimol/B4: 4.1829  Sterimol/L: 14.3513 
 
 Surface and Volume Properties
  Accessible surface: 403.873  Positive charged surface: 291.983  Negative charged surface: 111.89  Volume: 181.125
  Hydrophobic surface: 256.68  Hydrophilic surface: 147.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.