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MDPI-ZINC03845871

 MMsINC code: MMs02179254
Type: Neutral
Formula: C13H24O4
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)/t9-,10+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=75.9005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.331 g/mol  logS: -1.54772  SlogP: 2.0518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.337282  Sterimol/B1: 3.55085  Sterimol/B2: 3.85429  Sterimol/B3: 4.52515
  Sterimol/B4: 4.84985  Sterimol/L: 11.819 
 
 Surface and Volume Properties
  Accessible surface: 434.415  Positive charged surface: 299  Negative charged surface: 135.416  Volume: 248.25
  Hydrophobic surface: 267.463  Hydrophilic surface: 166.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02179255
MDPI-ZINC03845871