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MDPI-ZINC03845871

 MMsINC code: MMs02179255
Type: Ionized
Formula: C13H23O4-
SMILES:   O1C(C)(C)C(CCC1(C(O)C(C)C)C)C(=O)[O-]
InChI:   InChI=1/C13H24O4/c1-8(2)10(14)13(5)7-6-9(11(15)16)12(3,4)17-13/h8-10,14H,6-7H2,1-5H3,(H,15,16)/p-1/t9-,10+,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.323 g/mol  logS: -1.80817  SlogP: 0.7171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336211  Sterimol/B1: 4.23592  Sterimol/B2: 4.23788  Sterimol/B3: 4.46778
  Sterimol/B4: 4.5306  Sterimol/L: 11.3506 
 
 Surface and Volume Properties
  Accessible surface: 435.622  Positive charged surface: 288.892  Negative charged surface: 146.73  Volume: 249
  Hydrophobic surface: 290.802  Hydrophilic surface: 144.82
 
 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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MMs02179254
MDPI-ZINC03845871