MMsINC Database Search


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MMsINC code: MMs00784508

Type: Ionized
Formula: C₂₄H₁₉O₆-

SMILES:

O1c2c(cc(CCC)c(OCc3oc(cc3)C(=O)[O-])c2)C(=CC1=O)c1ccccc1

InChI:

InChI=1/C24H20O6/c1-2-6-16-11-19-18(15-7-4-3-5-8-15)12-23(25)30-22(19)13-21(16)28-14-17-9-10-20(29-17)24(26)27/h3-5,7-13H,2,6,14H2,1H3,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6553 kcal/mol

Physical Properties
Molecular Weight: 403.41 g/mol	logS: -7.69202	SlogP: 3.60896	Reactive groups: 0

Topological Properties
Globularity: 0.0495399	Sterimol/B1: 2.11505	Sterimol/B2: 3.25417	Sterimol/B3: 3.84449
Sterimol/B4: 10.5469	Sterimol/L: 19.3776

Surface and Volume Properties
Accessible surface: 682.145	Positive charged surface: 364.78	Negative charged surface: 317.365	Volume: 379.125
Hydrophobic surface: 476.348	Hydrophilic surface: 205.797

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00784507
CHEMBRIDGE-ZINC04754933