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PUBCHEM-ZINC02011463

 MMsINC code: MMs02849490
Type: Neutral
Formula: C8H16O3
SMILES:   OC(CCCC(O)=O)CCC
InChI:   InChI=1/C8H16O3/c1-2-4-7(9)5-3-6-8(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)=1.2047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -0.7135  SlogP: 1.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566206  Sterimol/B1: 2.64331  Sterimol/B2: 2.74723  Sterimol/B3: 3.11722
  Sterimol/B4: 3.66004  Sterimol/L: 14.3728 
 
 Surface and Volume Properties
  Accessible surface: 389.681  Positive charged surface: 284.083  Negative charged surface: 105.599  Volume: 168
  Hydrophobic surface: 230.411  Hydrophilic surface: 159.27
 
 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


MMs02849491
PUBCHEM-ZINC02011463