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NCID-ZINC01558184

 MMsINC code: MMs02221222
Type: Neutral
Formula: C12H22O5
SMILES:   O(C(=O)C(O)CC(OCCCC)=O)CCCC
InChI:   InChI=1/C12H22O5/c1-3-5-7-16-11(14)9-10(13)12(15)17-8-6-4-2/h10,13H,3-9H2,1-2H3/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.303 g/mol  logS: -2.17466  SlogP: 1.424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245418  Sterimol/B1: 2.55983  Sterimol/B2: 2.81372  Sterimol/B3: 3.30002
  Sterimol/B4: 6.68176  Sterimol/L: 18.9652 
 
 Surface and Volume Properties
  Accessible surface: 545.953  Positive charged surface: 402.231  Negative charged surface: 143.722  Volume: 252
  Hydrophobic surface: 387.372  Hydrophilic surface: 158.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.