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PUBCHEM-ZINC05514044

 MMsINC code: MMs03293764
Type: Neutral
Formula: C12H20O4
SMILES:   O(C(=O)C1CCCCC1C(O)=O)CCCC
InChI:   InChI=1/C12H20O4/c1-2-3-8-16-12(15)10-7-5-4-6-9(10)11(13)14/h9-10H,2-8H2,1H3,(H,13,14)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=17.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.288 g/mol  logS: -2.13453  SlogP: 2.2207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0882588  Sterimol/B1: 3.39542  Sterimol/B2: 3.54708  Sterimol/B3: 4.48038
  Sterimol/B4: 5.22421  Sterimol/L: 13.6039 
 
 Surface and Volume Properties
  Accessible surface: 463.161  Positive charged surface: 346.912  Negative charged surface: 116.249  Volume: 227.5
  Hydrophobic surface: 342.903  Hydrophilic surface: 120.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03293765
PUBCHEM-ZINC05514044