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NCID-ZINC04428909

 MMsINC code: MMs02387116
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)=10.4597 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: 0.0776806  Sterimol/B1: 2.46177  Sterimol/B2: 2.81305  Sterimol/B3: 3.10285
  Sterimol/B4: 9.95933  Sterimol/L: 13.0246 
 
 Surface and Volume Properties
  Accessible surface: 484.761  Positive charged surface: 386.852  Negative charged surface: 97.9091  Volume: 242.875
  Hydrophobic surface: 413.316  Hydrophilic surface: 71.445
 
 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.