MMsINC Database Search


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MMsINC code: MMs02260974

Type: Ionized
Formula: C₁₈H₁₃O₇-

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2cc(OC)c(OC)cc2)=C1C(=O)[O-]

InChI:

InChI=1/C18H14O7/c1-23-12-6-3-9(7-14(12)24-2)15-16(20)11-5-4-10(19)8-13(11)25-17(15)18(21)22/h3-8,19H,1-2H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5587 kcal/mol

Physical Properties
Molecular Weight: 341.295 g/mol	logS: -4.55318	SlogP: 1.1457	Reactive groups: 1

Topological Properties
Globularity: 0.0683825	Sterimol/B1: 2.39019	Sterimol/B2: 3.81852	Sterimol/B3: 4.33318
Sterimol/B4: 6.83633	Sterimol/L: 16.9822

Surface and Volume Properties
Accessible surface: 556.756	Positive charged surface: 343.741	Negative charged surface: 213.016	Volume: 297.375
Hydrophobic surface: 388.364	Hydrophilic surface: 168.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1

search links for this molecule:

Parent related molecule:

MMs02260973
NCID-ZINC01610069