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PUBCHEM-ZINC05820943

 MMsINC code: MMs03399964
Type: Neutral
Formula: C21H38O4
SMILES:   O=C1CCC(CCC(O)(CCCCC)C)C1CCCCCCC(O)=O
InChI:   InChI=1/C21H38O4/c1-3-4-9-15-21(2,25)16-14-17-12-13-19(22)18(17)10-7-5-6-8-11-20(23)24/h17-18,25H,3-16H2,1-2H3,(H,23,24)/t17-,18-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.531 g/mol  logS: -4.41704  SlogP: 5.1184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274039  Sterimol/B1: 2.52142  Sterimol/B2: 2.7066  Sterimol/B3: 3.94478
  Sterimol/B4: 7.74749  Sterimol/L: 24.3031 
 
 Surface and Volume Properties
  Accessible surface: 718.841  Positive charged surface: 533.154  Negative charged surface: 185.687  Volume: 385.375
  Hydrophobic surface: 512.091  Hydrophilic surface: 206.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03399965
PUBCHEM-ZINC05820943