MMsINC Database Search


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MMsINC code: MMs03128853

Type: Ionized
Formula: C₁₈H₁₄ClO₅-

SMILES:

Clc1cc(cc(C(=O)\C=C\c2ccc(OC)cc2)c1O)CC(=O)[O-]

InChI:

InChI=1/C18H15ClO5/c1-24-13-5-2-11(3-6-13)4-7-16(20)14-8-12(10-17(21)22)9-15(19)18(14)23/h2-9,23H,10H2,1H3,(H,21,22)/p-1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2488 kcal/mol

Physical Properties
Molecular Weight: 345.758 g/mol	logS: -4.67755	SlogP: 2.24267	Reactive groups: 1

Topological Properties
Globularity: 0.01483	Sterimol/B1: 3.05602	Sterimol/B2: 3.23144	Sterimol/B3: 3.8266
Sterimol/B4: 6.58286	Sterimol/L: 17.7444

Surface and Volume Properties
Accessible surface: 586.063	Positive charged surface: 289.393	Negative charged surface: 296.669	Volume: 308.125
Hydrophobic surface: 435.777	Hydrophilic surface: 150.286

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs03128852
PUBCHEM-ZINC04528858