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NCID-ZINC05500309

 MMsINC code: MMs02468533
Type: Neutral
Formula: C24H32O8
SMILES:   O1C(=O)C(=C2CC3C(C)(C(CC/C(/OC(=O)C)=C/C12O)C)C(OC(=O)C)CC1O
C13C)C
InChI:   InChI=1/C24H32O8/c1-12-7-8-16(29-14(3)25)11-24(28)17(13(2)21(27)32-24)9-18-22(12,5)19(30-15(4)26)10-20-23(18,6)31-20/h11-12,18-20,28H,7-10H2,1-6H3/b16-11+/t12-,18+,19-,20+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.512 g/mol  logS: -3.9994  SlogP: 2.9307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.239221  Sterimol/B1: 2.38473  Sterimol/B2: 4.01082  Sterimol/B3: 6.45889
  Sterimol/B4: 8.24702  Sterimol/L: 14.159 
 
 Surface and Volume Properties
  Accessible surface: 639.302  Positive charged surface: 375.946  Negative charged surface: 263.356  Volume: 411.625
  Hydrophobic surface: 425.172  Hydrophilic surface: 214.13
 
 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.