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IBS-ZINC02160305

MMsINC code: MMs01797508

Type: Neutral
Formula: C24H36O4
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(C)C(O)(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C24H36O4/c1-14-12-21-19-7-6-17-13-18(28-16(3)26)8-10-22(17,4)20(19)9-11-23(21,5)24(14,27)15(2)25/h6,14,18-21,27H,7-13H2,1-5H3/t14-,18-,19-,20+,21+,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.548 g/mol  logS: -4.77528  SlogP: 4.447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109701  Sterimol/B1: 2.41406  Sterimol/B2: 3.14314  Sterimol/B3: 4.07139
  Sterimol/B4: 7.22704  Sterimol/L: 16.7063 
 
 Surface and Volume Properties
  Accessible surface: 612.064  Positive charged surface: 419.542  Negative charged surface: 192.522  Volume: 391.25
  Hydrophobic surface: 478.88  Hydrophilic surface: 133.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.