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NCID-ZINC05566842

 MMsINC code: MMs02475704
Type: Neutral
Formula: C22H40O4
SMILES:   O1CCCCCCCCCCC(OCCCCCCCCCCC1=O)=O
InChI:   InChI=1/C22H40O4/c23-21-17-13-9-5-1-3-7-11-15-19-25-22(24)18-14-10-6-2-4-8-12-16-20-26-21/h1-20H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.4741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.558 g/mol  logS: -6.68238  SlogP: 6.1082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057749  Sterimol/B1: 2.43638  Sterimol/B2: 3.62525  Sterimol/B3: 7.01689
  Sterimol/B4: 7.09944  Sterimol/L: 15.4198 
 
 Surface and Volume Properties
  Accessible surface: 727.827  Positive charged surface: 583.58  Negative charged surface: 144.247  Volume: 407.375
  Hydrophobic surface: 648.714  Hydrophilic surface: 79.113
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.