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PUBCHEM-ZINC04544096

 MMsINC code: MMs03131668
Type: Ionized
Formula: C24H31O8-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1OC1CCC2C3C(CCC12C)c1c(cc(O)cc1)C
C3
InChI:   InChI=1/C24H32O8/c1-24-9-8-14-13-5-3-12(25)10-11(13)2-4-15(14)16(24)6-7-17(24)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-21,23,25-28H,2,4,6-9H2,1H3,(H,29,30)/p-1/t14-,15-,16-,17-,18+,19-,20+,21+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.504 g/mol  logS: -4.38445  SlogP: 0.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771384  Sterimol/B1: 2.18408  Sterimol/B2: 3.6343  Sterimol/B3: 5.63187
  Sterimol/B4: 6.52156  Sterimol/L: 19.0252 
 
 Surface and Volume Properties
  Accessible surface: 662.362  Positive charged surface: 432.54  Negative charged surface: 229.821  Volume: 410
  Hydrophobic surface: 422.488  Hydrophilic surface: 239.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  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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Parent related molecule:


MMs03131667
PUBCHEM-ZINC04544096