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MDPI-ZINC03845741

 MMsINC code: MMs02179079
Type: Neutral
Formula: C10H18O4
SMILES:   OC(=O)C(C(C)C)CCC(C(O)=O)C
InChI:   InChI=1/C10H18O4/c1-6(2)8(10(13)14)5-4-7(3)9(11)12/h6-8H,4-5H2,1-3H3,(H,11,12)(H,13,14)/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=21.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.25 g/mol  logS: -1.18358  SlogP: 1.8441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119361  Sterimol/B1: 2.03448  Sterimol/B2: 3.11531  Sterimol/B3: 3.56763
  Sterimol/B4: 6.63842  Sterimol/L: 13.0074 
 
 Surface and Volume Properties
  Accessible surface: 413.492  Positive charged surface: 281.855  Negative charged surface: 131.637  Volume: 201.75
  Hydrophobic surface: 194.835  Hydrophilic surface: 218.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02179080
MDPI-ZINC03845741