MMsINC Database Search


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MMsINC code: MMs02347396

Type: Ionized
Formula: C₁₉H₉ClO₅-2

SMILES:

Clc1c2c(c(C(=O)[O-])c(cc2)C(=O)c2ccccc2)c(cc1)C(=O)[O-]

InChI:

InChI=1/C19H11ClO5/c20-14-9-8-13(18(22)23)15-11(14)6-7-12(16(15)19(24)25)17(21)10-4-2-1-3-5-10/h1-9H,(H,22,23)(H,24,25)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.159 kcal/mol

Physical Properties
Molecular Weight: 352.729 g/mol	logS: -6.52956	SlogP: 1.4512	Reactive groups: 0

Topological Properties
Globularity: 0.120588	Sterimol/B1: 3.11606	Sterimol/B2: 4.80386	Sterimol/B3: 5.01803
Sterimol/B4: 5.41753	Sterimol/L: 14.5219

Surface and Volume Properties
Accessible surface: 525.4	Positive charged surface: 182.345	Negative charged surface: 333.613	Volume: 296.5
Hydrophobic surface: 377.936	Hydrophilic surface: 147.464

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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

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Parent related molecule:

MMs02347395
NCID-ZINC01723073