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MDPI-ZINC03843877

 MMsINC code: MMs02177179
Type: Neutral
Formula: C29H38O4
SMILES:   O(C(=O)c1ccccc1)C1CCC2C3C(CCC12C)C1(C(CC3=C)CC(OC(=O)C)CC1)C
InChI:   InChI=1/C29H38O4/c1-18-16-21-17-22(32-19(2)30)12-14-28(21,3)24-13-15-29(4)23(26(18)24)10-11-25(29)33-27(31)20-8-6-5-7-9-20/h5-9,21-26H,1,10-17H2,2-4H3/t21-,22+,23-,24-,25+,26+,28-,29-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.619 g/mol  logS: -7.31345  SlogP: 6.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135805  Sterimol/B1: 1.99582  Sterimol/B2: 3.28022  Sterimol/B3: 7.38798
  Sterimol/B4: 8.35406  Sterimol/L: 18.7606 
 
 Surface and Volume Properties
  Accessible surface: 720.143  Positive charged surface: 462.573  Negative charged surface: 257.57  Volume: 454.75
  Hydrophobic surface: 604.188  Hydrophilic surface: 115.955
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.