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PUBCHEM-ZINC02046082

 MMsINC code: MMs02864859
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(O)CCC)CC
InChI:   InChI=1/C7H14O3/c1-3-5-6(8)7(9)10-4-2/h6,8H,3-5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.16758  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712819  Sterimol/B1: 2.43368  Sterimol/B2: 2.55009  Sterimol/B3: 3.37485
  Sterimol/B4: 5.36147  Sterimol/L: 12.3 
 
 Surface and Volume Properties
  Accessible surface: 369.718  Positive charged surface: 267.919  Negative charged surface: 101.799  Volume: 154.25
  Hydrophobic surface: 244.112  Hydrophilic surface: 125.606
 
 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.