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MMsINC code: MMs03070311

Type: Ionized
Formula: C₁₇H₁₀ClNO₄-2

SMILES:

Clc1ccc(cc1)-c1[nH]c2c(cc(cc2)C(=O)[O-])c1CC(=O)[O-]

InChI:

InChI=1/C17H12ClNO4/c18-11-4-1-9(2-5-11)16-13(8-15(20)21)12-7-10(17(22)23)3-6-14(12)19-16/h1-7,19H,8H2,(H,20,21)(H,22,23)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6304 kcal/mol

Physical Properties
Molecular Weight: 327.723 g/mol	logS: -5.32542	SlogP: 1.14417	Reactive groups: 0

Topological Properties
Globularity: 0.0706523	Sterimol/B1: 2.31599	Sterimol/B2: 3.40991	Sterimol/B3: 4.39473
Sterimol/B4: 6.28948	Sterimol/L: 16.8386

Surface and Volume Properties
Accessible surface: 528.554	Positive charged surface: 203.968	Negative charged surface: 320.035	Volume: 280.75
Hydrophobic surface: 343.95	Hydrophilic surface: 184.604

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs03070310
PUBCHEM-ZINC03752579