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PUBCHEM-ZINC04831714

 MMsINC code: MMs03177397
Type: Neutral
Formula: C24H34O5
SMILES:   O1C=C(C=CC1=O)C1CC(O)C2C3C(C4(C(CC(O)CC4)CC3)C)C(O)CC12C
InChI:   InChI=1/C24H34O5/c1-23-8-7-15(25)9-14(23)4-5-16-21-18(26)10-17(13-3-6-20(28)29-12-13)24(21,2)11-19(27)22(16)23/h3,6,12,14-19,21-22,25-27H,4-5,7-11H2,1-2H3/t14-,15-,16-,17+,18+,19+,21-,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.52767  SlogP: 2.9447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144613  Sterimol/B1: 2.62459  Sterimol/B2: 4.1212  Sterimol/B3: 6.00553
  Sterimol/B4: 6.40956  Sterimol/L: 16.3384 
 
 Surface and Volume Properties
  Accessible surface: 588.518  Positive charged surface: 398.054  Negative charged surface: 190.463  Volume: 385.875
  Hydrophobic surface: 368.427  Hydrophilic surface: 220.091
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.