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MDPI-ZINC03845743

 MMsINC code: MMs02179083
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+/m0/s1

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Potential Energy
Epot(MMFF94)=22.9653 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: 0.0713974  Sterimol/B1: 2.06295  Sterimol/B2: 2.95208  Sterimol/B3: 2.98244
  Sterimol/B4: 6.65975  Sterimol/L: 13.0304 
 
 Surface and Volume Properties
  Accessible surface: 414.92  Positive charged surface: 279.366  Negative charged surface: 135.554  Volume: 201.375
  Hydrophobic surface: 193.948  Hydrophilic surface: 220.972
 
 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


MMs02179084
MDPI-ZINC03845743