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PUBCHEM-ZINC00401961

 MMsINC code: MMs02676008
Type: Neutral
Formula: C11H18O3
SMILES:   O=C1C(CCCC1C)CCC(OC)=O
InChI:   InChI=1/C11H18O3/c1-8-4-3-5-9(11(8)13)6-7-10(12)14-2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.262 g/mol  logS: -1.32152  SlogP: 1.9449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748336  Sterimol/B1: 2.33412  Sterimol/B2: 2.38077  Sterimol/B3: 3.87023
  Sterimol/B4: 5.64239  Sterimol/L: 13.6252 
 
 Surface and Volume Properties
  Accessible surface: 420.11  Positive charged surface: 317.937  Negative charged surface: 102.174  Volume: 202.5
  Hydrophobic surface: 333.332  Hydrophilic surface: 86.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.