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NCID-ZINC01696900

 MMsINC code: MMs02327593
Type: Neutral
Formula: C13H26O3
SMILES:   O(C(=O)CC(O)C(CCCC)CC)CCC
InChI:   InChI=1/C13H26O3/c1-4-7-8-11(6-3)12(14)10-13(15)16-9-5-2/h11-12,14H,4-10H2,1-3H3/t11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.348 g/mol  logS: -2.9987  SlogP: 2.907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0476703  Sterimol/B1: 2.10279  Sterimol/B2: 2.72926  Sterimol/B3: 3.83852
  Sterimol/B4: 8.86137  Sterimol/L: 16.221 
 
 Surface and Volume Properties
  Accessible surface: 531.905  Positive charged surface: 398.436  Negative charged surface: 133.469  Volume: 255.5
  Hydrophobic surface: 400.237  Hydrophilic surface: 131.668
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.