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NCID-ZINC01694315

 MMsINC code: MMs02325540
Type: Neutral
Formula: C8H14O4
SMILES:   O(C(CC)C)C(=O)CCC(O)=O
InChI:   InChI=1/C8H14O4/c1-3-6(2)12-8(11)5-4-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.196 g/mol  logS: -0.61458  SlogP: 1.1929  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0684382  Sterimol/B1: 2.1183  Sterimol/B2: 2.77936  Sterimol/B3: 3.25164
  Sterimol/B4: 5.89752  Sterimol/L: 12.9806 
 
 Surface and Volume Properties
  Accessible surface: 399.626  Positive charged surface: 267.301  Negative charged surface: 132.326  Volume: 173.75
  Hydrophobic surface: 226.228  Hydrophilic surface: 173.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02325541
NCID-ZINC01694315