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MDPI-ZINC04273511

 MMsINC code: MMs02186654
Type: Neutral
Formula: C29H50O4
SMILES:   O(C(=O)C)C1CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C2(CCC(O)CC12O)C
InChI:   InChI=1/C29H50O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,21-26,31-32H,7-17H2,1-6H3/t19-,21+,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=280.981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.715 g/mol  logS: -9.42683  SlogP: 6.1251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164348  Sterimol/B1: 3.53827  Sterimol/B2: 5.00532  Sterimol/B3: 5.82537
  Sterimol/B4: 7.06761  Sterimol/L: 18.1732 
 
 Surface and Volume Properties
  Accessible surface: 731.313  Positive charged surface: 532.78  Negative charged surface: 198.533  Volume: 481.5
  Hydrophobic surface: 549.006  Hydrophilic surface: 182.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.