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PUBCHEM-ZINC02019243

 MMsINC code: MMs02854905
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCCCC)CC(O)=O
InChI:   InChI=1/C8H16O3/c1-2-3-4-5-7(9)6-8(10)11/h7,9H,2-6H2,1H3,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.00412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.3404  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563922  Sterimol/B1: 2.72254  Sterimol/B2: 2.75408  Sterimol/B3: 3.07842
  Sterimol/B4: 3.40524  Sterimol/L: 14.3676 
 
 Surface and Volume Properties
  Accessible surface: 389.267  Positive charged surface: 284.794  Negative charged surface: 104.473  Volume: 166.875
  Hydrophobic surface: 233.033  Hydrophilic surface: 156.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02854906
PUBCHEM-ZINC02019243