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MDPI-ZINC03845737

 MMsINC code: MMs02179075
Type: Neutral
Formula: C13H22O3
SMILES:   O=C1C(COC(=O)C)C(CCC1C(C)C)C
InChI:   InChI=1/C13H22O3/c1-8(2)11-6-5-9(3)12(13(11)15)7-16-10(4)14/h8-9,11-12H,5-7H2,1-4H3/t9-,11-,12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.316 g/mol  logS: -2.79085  SlogP: 2.4369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109145  Sterimol/B1: 1.98022  Sterimol/B2: 2.43014  Sterimol/B3: 4.58713
  Sterimol/B4: 7.43554  Sterimol/L: 12.7647 
 
 Surface and Volume Properties
  Accessible surface: 459.32  Positive charged surface: 320.512  Negative charged surface: 138.808  Volume: 237
  Hydrophobic surface: 347.005  Hydrophilic surface: 112.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.