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PUBCHEM-ZINC04831380

 MMsINC code: MMs03177140
Type: Neutral
Formula: C24H34O5
SMILES:   O1C=C(C=CC1=O)C1C2(CCC3C(CCC4CC(O)CCC34C)C2(O)CC1O)C
InChI:   InChI=1/C24H34O5/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)21(19(26)12-24(18,23)28)14-3-6-20(27)29-13-14/h3,6,13,15-19,21,25-26,28H,4-5,7-12H2,1-2H3/t15-,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)=236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.65311  SlogP: 3.0888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153194  Sterimol/B1: 2.5496  Sterimol/B2: 4.14979  Sterimol/B3: 5.492
  Sterimol/B4: 5.52435  Sterimol/L: 16.5708 
 
 Surface and Volume Properties
  Accessible surface: 583.026  Positive charged surface: 402.676  Negative charged surface: 180.35  Volume: 383.625
  Hydrophobic surface: 380.105  Hydrophilic surface: 202.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.