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NCID-ZINC01561487

 MMsINC code: MMs02223619
Type: Neutral
Formula: C15H28O3
SMILES:   O1CCCC1CCCOC(=O)C(CCCC)CC
InChI:   InChI=1/C15H28O3/c1-3-5-8-13(4-2)15(16)18-12-7-10-14-9-6-11-17-14/h13-14H,3-12H2,1-2H3/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -3.56905  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036617  Sterimol/B1: 3.10009  Sterimol/B2: 3.38105  Sterimol/B3: 3.77263
  Sterimol/B4: 5.13779  Sterimol/L: 19.354 
 
 Surface and Volume Properties
  Accessible surface: 568.398  Positive charged surface: 455.977  Negative charged surface: 112.42  Volume: 283.5
  Hydrophobic surface: 487.802  Hydrophilic surface: 80.596
 
 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.