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IBS-ZINC01687300

 MMsINC code: MMs01771802
Type: Ionized
Formula: C26H29O8-
SMILES:   O1c2c(Oc3c(c(cc(O)c3)CC(=O)CCCCC)C1=O)c(CCCCC)c(C(=O)[O-])c(
O)c2
InChI:   InChI=1/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.2397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.51 g/mol  logS: -7.48462  SlogP: 4.21074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492967  Sterimol/B1: 2.49086  Sterimol/B2: 5.43188  Sterimol/B3: 5.46527
  Sterimol/B4: 7.49957  Sterimol/L: 21.7599 
 
 Surface and Volume Properties
  Accessible surface: 771.882  Positive charged surface: 500.598  Negative charged surface: 271.283  Volume: 441.625
  Hydrophobic surface: 520.179  Hydrophilic surface: 251.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Parent related molecule:


MMs01771801
IBS-ZINC01687300