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NCID-ZINC01848564

 MMsINC code: MMs02371423
Type: Neutral
Formula: C13H26O3
SMILES:   O(C(=O)CCCCCC)CCOCCCC
InChI:   InChI=1/C13H26O3/c1-3-5-7-8-9-13(14)16-12-11-15-10-6-4-2/h3-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.9224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -3.45556  SlogP: 3.3167  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225371  Sterimol/B1: 2.6184  Sterimol/B2: 3.25049  Sterimol/B3: 3.65578
  Sterimol/B4: 5.79966  Sterimol/L: 19.5439 
 
 Surface and Volume Properties
  Accessible surface: 565.747  Positive charged surface: 457.21  Negative charged surface: 108.538  Volume: 260.625
  Hydrophobic surface: 477.86  Hydrophilic surface: 87.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.