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NCID-ZINC04428911

 MMsINC code: MMs02387117
Type: Neutral
Formula: C13H24O3
SMILES:   O1C(C2CCCOC2OC1CCC)CCC
InChI:   InChI=1/C13H24O3/c1-3-6-11-10-8-5-9-14-13(10)16-12(15-11)7-4-2/h10-13H,3-9H2,1-2H3/t10-,11+,12-,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.332 g/mol  logS: -2.64587  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133482  Sterimol/B1: 2.48307  Sterimol/B2: 2.50604  Sterimol/B3: 4.40482
  Sterimol/B4: 9.01395  Sterimol/L: 13.0125 
 
 Surface and Volume Properties
  Accessible surface: 472.536  Positive charged surface: 370.946  Negative charged surface: 101.59  Volume: 243.125
  Hydrophobic surface: 394.91  Hydrophilic surface: 77.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.