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PUBCHEM-ZINC04213047

 MMsINC code: MMs03101693
Type: Ionized
Formula: C21H35O4-
SMILES:   O=C1CCC(\C=C\C(O)(CCCCC)C)C1CCCCCCC(=O)[O-]
InChI:   InChI=1/C21H36O4/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/h14,16-18,25H,3-13,15H2,1-2H3,(H,23,24)/p-1/b16-14+/t17-,18+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.507 g/mol  logS: -4.45992  SlogP: 3.5597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590071  Sterimol/B1: 2.58259  Sterimol/B2: 3.03811  Sterimol/B3: 4.53416
  Sterimol/B4: 11.1552  Sterimol/L: 17.8318 
 
 Surface and Volume Properties
  Accessible surface: 722.359  Positive charged surface: 520.456  Negative charged surface: 201.903  Volume: 382.75
  Hydrophobic surface: 523.192  Hydrophilic surface: 199.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs03101692
PUBCHEM-ZINC04213047