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MMsINC code: MMs02828635

Type: Ionized
Formula: C₁₆H₈ClNO₄-2

SMILES:

Clc1n(c2c(cccc2C(=O)[O-])c1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H10ClNO4/c17-14-12(16(21)22)10-7-4-8-11(15(19)20)13(10)18(14)9-5-2-1-3-6-9/h1-8H,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3479 kcal/mol

Physical Properties
Molecular Weight: 313.696 g/mol	logS: -4.8979	SlogP: 1.0109	Reactive groups: 0

Topological Properties
Globularity: 0.081364	Sterimol/B1: 3.00149	Sterimol/B2: 3.94425	Sterimol/B3: 5.2855
Sterimol/B4: 5.70023	Sterimol/L: 12.5661

Surface and Volume Properties
Accessible surface: 476.15	Positive charged surface: 172.745	Negative charged surface: 297.423	Volume: 263.25
Hydrophobic surface: 328.938	Hydrophilic surface: 147.212

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

search links for this molecule:

Parent related molecule:

MMs02828634
PUBCHEM-ZINC01865909