MMsINC Database Search


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MMsINC code: MMs01793822

Type: Ionized
Formula: C₁₉H₁₅O₆-

SMILES:

O\1c2c(ccc(OC(C(=O)[O-])C)c2)C(=O)/C/1=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H16O6/c1-11(19(21)22)24-14-7-8-15-16(10-14)25-17(18(15)20)9-12-3-5-13(23-2)6-4-12/h3-11H,1-2H3,(H,21,22)/p-1/b17-9-/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9612 kcal/mol

Physical Properties
Molecular Weight: 339.323 g/mol	logS: -5.23275	SlogP: 1.8286	Reactive groups: 1

Topological Properties
Globularity: 0.0274571	Sterimol/B1: 2.16479	Sterimol/B2: 4.29748	Sterimol/B3: 5.01854
Sterimol/B4: 6.30477	Sterimol/L: 18.6443

Surface and Volume Properties
Accessible surface: 596.69	Positive charged surface: 343.311	Negative charged surface: 253.379	Volume: 310.875
Hydrophobic surface: 432.928	Hydrophilic surface: 163.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01793820
IBS-ZINC02135442