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MDPI-ZINC03845867

 MMsINC code: MMs02179247
Type: Ionized
Formula: C13H23O4-
SMILES:   O1C(C)(C)C(CCC1(C(O)CCC)C)C(=O)[O-]
InChI:   InChI=1/C13H24O4/c1-5-6-10(14)13(4)8-7-9(11(15)16)12(2,3)17-13/h9-10,14H,5-8H2,1-4H3,(H,15,16)/p-1/t9-,10+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=42.7692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -2.12162  SlogP: 0.8612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266765  Sterimol/B1: 3.54676  Sterimol/B2: 3.8816  Sterimol/B3: 4.85456
  Sterimol/B4: 5.21106  Sterimol/L: 12.3912 
 
 Surface and Volume Properties
  Accessible surface: 452.509  Positive charged surface: 309.504  Negative charged surface: 143.005  Volume: 248.375
  Hydrophobic surface: 316.277  Hydrophilic surface: 136.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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MMs02179246
MDPI-ZINC03845867