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MDPI-ZINC03848670

 MMsINC code: MMs02181929
Type: Neutral
Formula: C28H36O4
SMILES:   O(C(=O)C1CCC(CC1)C(Oc1ccc(cc1)CCCC)=O)c1ccc(cc1)CCCC
InChI:   InChI=1/C28H36O4/c1-3-5-7-21-9-17-25(18-10-21)31-27(29)23-13-15-24(16-14-23)28(30)32-26-19-11-22(12-20-26)8-6-4-2/h9-12,17-20,23-24H,3-8,13-16H2,1-2H3/t23-,24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.592 g/mol  logS: -8.37958  SlogP: 6.68914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198534  Sterimol/B1: 2.16967  Sterimol/B2: 3.97755  Sterimol/B3: 4.33049
  Sterimol/B4: 7.46892  Sterimol/L: 28.493 
 
 Surface and Volume Properties
  Accessible surface: 837.746  Positive charged surface: 580.916  Negative charged surface: 256.831  Volume: 459.375
  Hydrophobic surface: 732.687  Hydrophilic surface: 105.059
 
 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.