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NCID-ZINC05923020

 MMsINC code: MMs02511416
Type: Neutral
Formula: C24H30O6
SMILES:   O1C=2C(=C3OC(=O)C=C4C3C(OC4CC)C=2CC=C(C)C)C(=O)C(CC)(C)C1(O)
C
InChI:   InChI=1/C24H30O6/c1-7-15-14-11-16(25)29-21-17(14)19(28-15)13(10-9-12(3)4)20-18(21)22(26)23(5,8-2)24(6,27)30-20/h9,11,15,17,19,27H,7-8,10H2,1-6H3/t15-,17-,19+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.498 g/mol  logS: -6.01908  SlogP: 3.8654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10359  Sterimol/B1: 3.0929  Sterimol/B2: 4.15376  Sterimol/B3: 5.12062
  Sterimol/B4: 8.46157  Sterimol/L: 15.1808 
 
 Surface and Volume Properties
  Accessible surface: 640.963  Positive charged surface: 425.838  Negative charged surface: 215.125  Volume: 399
  Hydrophobic surface: 448.774  Hydrophilic surface: 192.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.