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PUBCHEM-ZINC05829981

 MMsINC code: MMs03404887
Type: Neutral
Formula: C21H39NO3
SMILES:   O(CCCCCCCCCCC(=O)NCCC=1CCCCC=1)CCO
InChI:   InChI=1/C21H39NO3/c23-17-19-25-18-11-6-4-2-1-3-5-10-14-21(24)22-16-15-20-12-8-7-9-13-20/h12,23H,1-11,13-19H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=27.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.547 g/mol  logS: -4.73389  SlogP: 4.5129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133789  Sterimol/B1: 3.038  Sterimol/B2: 3.38107  Sterimol/B3: 3.65631
  Sterimol/B4: 4.11623  Sterimol/L: 28.2513 
 
 Surface and Volume Properties
  Accessible surface: 780.387  Positive charged surface: 653.281  Negative charged surface: 127.106  Volume: 393.75
  Hydrophobic surface: 662.402  Hydrophilic surface: 117.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.