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MDPI-ZINC03850143

 MMsINC code: MMs02182622
Type: Neutral
Formula: C13H22O3
SMILES:   OC(=O)C(C)(C)C1CCCCC1C(=O)CC
InChI:   InChI=1/C13H22O3/c1-4-11(14)9-7-5-6-8-10(9)13(2,3)12(15)16/h9-10H,4-8H2,1-3H3,(H,15,16)/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.1414  SlogP: 2.8827  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.38006  Sterimol/B1: 2.49025  Sterimol/B2: 2.52204  Sterimol/B3: 4.82596
  Sterimol/B4: 7.63862  Sterimol/L: 9.89947 
 
 Surface and Volume Properties
  Accessible surface: 419.09  Positive charged surface: 292.062  Negative charged surface: 127.027  Volume: 232.375
  Hydrophobic surface: 291.724  Hydrophilic surface: 127.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02182623
MDPI-ZINC03850143