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MDPI-ZINC03850277

 MMsINC code: MMs02182700
Type: Neutral
Formula: C29H44O6
SMILES:   O(C(=O)C)C1CC2C(=C3CCC(C(CCC(OC)=O)C)C13C)CCC1CC(OC(=O)C)CCC
12C
InChI:   InChI=1/C29H44O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-21,23,25-26H,7-16H2,1-6H3/t17-,20+,21+,23+,25+,26-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.665 g/mol  logS: -6.06491  SlogP: 5.7721  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118315  Sterimol/B1: 2.47327  Sterimol/B2: 3.49786  Sterimol/B3: 5.56599
  Sterimol/B4: 7.87015  Sterimol/L: 19.3128 
 
 Surface and Volume Properties
  Accessible surface: 737.154  Positive charged surface: 537.226  Negative charged surface: 199.928  Volume: 486.875
  Hydrophobic surface: 605.634  Hydrophilic surface: 131.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.