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PUBCHEM-ZINC00759369

 MMsINC code: MMs02737920
Type: Neutral
Formula: C11H20O4
SMILES:   O1CCC(CC1(C)C)C(O)CC(OC)=O
InChI:   InChI=1/C11H20O4/c1-11(2)7-8(4-5-15-11)9(12)6-10(13)14-3/h8-9,12H,4-7H2,1-3H3/t8-,9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.277 g/mol  logS: -1.10386  SlogP: 1.1156  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100158  Sterimol/B1: 2.01289  Sterimol/B2: 3.61896  Sterimol/B3: 4.38691
  Sterimol/B4: 4.88008  Sterimol/L: 14.5226 
 
 Surface and Volume Properties
  Accessible surface: 434.339  Positive charged surface: 335.29  Negative charged surface: 99.0491  Volume: 216
  Hydrophobic surface: 320.576  Hydrophilic surface: 113.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.