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MICROSOURCE-ZINC03033114

 MMsINC code: MMs02187965
Type: Neutral
Formula: C9H16O4
SMILES:   OC(=O)C(CCCCC)CC(O)=O
InChI:   InChI=1/C9H16O4/c1-2-3-4-5-7(9(12)13)6-8(10)11/h7H,2-6H2,1H3,(H,10,11)(H,12,13)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=8.40939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.223 g/mol  logS: -1.60871  SlogP: 1.7422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546274  Sterimol/B1: 2.77703  Sterimol/B2: 3.05721  Sterimol/B3: 3.26591
  Sterimol/B4: 4.42644  Sterimol/L: 14.3241 
 
 Surface and Volume Properties
  Accessible surface: 408.963  Positive charged surface: 294.161  Negative charged surface: 114.802  Volume: 184.375
  Hydrophobic surface: 224.588  Hydrophilic surface: 184.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02187966
MICROSOURCE-ZINC03033114