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ASINEX-ZINC03099923

 MMsINC code: MMs00285974
Type: Neutral
Formula: C11H20O3
SMILES:   OC(=O)C(CCC(=O)C)CCCCC
InChI:   InChI=1/C11H20O3/c1-3-4-5-6-10(11(13)14)8-7-9(2)12/h10H,3-8H2,1-2H3,(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=15.4819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -2.15335  SlogP: 2.6367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422786  Sterimol/B1: 2.8207  Sterimol/B2: 3.04495  Sterimol/B3: 3.08412
  Sterimol/B4: 4.97391  Sterimol/L: 15.7753 
 
 Surface and Volume Properties
  Accessible surface: 458.211  Positive charged surface: 331.763  Negative charged surface: 126.449  Volume: 215.375
  Hydrophobic surface: 322.752  Hydrophilic surface: 135.459
 
 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


MMs00285975
ASINEX-ZINC03099923