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NCID-ZINC04758349

 MMsINC code: MMs02400661
Type: Neutral
Formula: C24H30O6
SMILES:   O1CC23C4C(CCC2=CC(=O)CC3)C2(O)CCC(C2(CC14OC)C)C1=CC(OC1)=O
InChI:   InChI=1/C24H30O6/c1-21-12-24(28-2)20-18(4-3-15-10-16(25)5-7-22(15,20)13-30-24)23(21,27)8-6-17(21)14-9-19(26)29-11-14/h9-10,17-18,20,27H,3-8,11-13H2,1-2H3/t17-,18+,20-,21+,22+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -3.29704  SlogP: 2.6955  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164453  Sterimol/B1: 1.969  Sterimol/B2: 4.29928  Sterimol/B3: 5.78981
  Sterimol/B4: 6.51263  Sterimol/L: 15.4161 
 
 Surface and Volume Properties
  Accessible surface: 578.851  Positive charged surface: 391.568  Negative charged surface: 187.282  Volume: 384
  Hydrophobic surface: 398.802  Hydrophilic surface: 180.049
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.