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MDPI-ZINC04164723

 MMsINC code: MMs02184109
Type: Neutral
Formula: C29H46O3
SMILES:   O(C(=O)C)C1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23+,24+,25-,27-,28+,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.684 g/mol  logS: -9.8308  SlogP: 7.1385  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646074  Sterimol/B1: 2.34507  Sterimol/B2: 4.07695  Sterimol/B3: 4.39004
  Sterimol/B4: 7.71665  Sterimol/L: 21.9653 
 
 Surface and Volume Properties
  Accessible surface: 732.509  Positive charged surface: 516.401  Negative charged surface: 216.108  Volume: 468.25
  Hydrophobic surface: 584.092  Hydrophilic surface: 148.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.