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IBS-ZINC06624124

 MMsINC code: MMs01958098
Type: Ionized
Formula: C23H19O7-
SMILES:   O1c2c(cc3c(occ3-c3cc(OC)c(OC)cc3)c2)C(C)=C(CCC(=O)[O-])C1=O
InChI:   InChI=1/C23H20O7/c1-12-14(5-7-22(24)25)23(26)30-20-10-19-16(9-15(12)20)17(11-29-19)13-4-6-18(27-2)21(8-13)28-3/h4,6,8-11H,5,7H2,1-3H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.398 g/mol  logS: -7.10359  SlogP: 3.3396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507975  Sterimol/B1: 3.37767  Sterimol/B2: 3.88341  Sterimol/B3: 4.18838
  Sterimol/B4: 7.15871  Sterimol/L: 18.3301 
 
 Surface and Volume Properties
  Accessible surface: 661.519  Positive charged surface: 409.487  Negative charged surface: 247.037  Volume: 371.5
  Hydrophobic surface: 485.774  Hydrophilic surface: 175.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs01958097
IBS-ZINC06624124