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MDPI-ZINC04293049

 MMsINC code: MMs02187039
Type: Neutral
Formula: C29H44O6
SMILES:   O(C(=O)C)C1CC2C(C3CCC(C(CCC(OC)=O)C)C13C)C=CC1CC(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/h8-9,17,20-26H,7,10-16H2,1-6H3/t17-,20+,21+,22+,23+,24+,25+,26-,28-,29+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.665 g/mol  logS: -6.1211  SlogP: 5.4839  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199184  Sterimol/B1: 2.89885  Sterimol/B2: 6.17733  Sterimol/B3: 6.89791
  Sterimol/B4: 6.93165  Sterimol/L: 17.8604 
 
 Surface and Volume Properties
  Accessible surface: 749.688  Positive charged surface: 522.763  Negative charged surface: 226.925  Volume: 487.375
  Hydrophobic surface: 584.135  Hydrophilic surface: 165.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.