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NCID-ZINC01566586

 MMsINC code: MMs02227859
Type: Neutral
Formula: C17H30O3
SMILES:   O1CCCC1COC(=O)CCCCCC1CCCCC1
InChI:   InChI=1/C17H30O3/c18-17(20-14-16-11-7-13-19-16)12-6-2-5-10-15-8-3-1-4-9-15/h15-16H,1-14H2/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.424 g/mol  logS: -5.4378  SlogP: 4.2394  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272048  Sterimol/B1: 3.29151  Sterimol/B2: 3.47788  Sterimol/B3: 3.64358
  Sterimol/B4: 4.47036  Sterimol/L: 20.6995 
 
 Surface and Volume Properties
  Accessible surface: 607.404  Positive charged surface: 494.59  Negative charged surface: 112.814  Volume: 308.5
  Hydrophobic surface: 554.885  Hydrophilic surface: 52.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.