MMsINC Database Search


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MMsINC code: MMs00431914

Type: Neutral
Formula: C₁₅H₈ClNO₄

SMILES:

Clc1cc2c(cc1)C(=O)N(c1ccccc1C(O)=O)C2=O

InChI:

InChI=1/C15H8ClNO4/c16-8-5-6-9-11(7-8)14(19)17(13(9)18)12-4-2-1-3-10(12)15(20)21/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6946 kcal/mol

Physical Properties
Molecular Weight: 301.685 g/mol	logS: -4.46228	SlogP: 2.8388	Reactive groups: 0

Topological Properties
Globularity: 0.119097	Sterimol/B1: 3.59982	Sterimol/B2: 3.94917	Sterimol/B3: 4.04575
Sterimol/B4: 5.95711	Sterimol/L: 14.8552

Surface and Volume Properties
Accessible surface: 487.36	Positive charged surface: 207.833	Negative charged surface: 279.527	Volume: 250.125
Hydrophobic surface: 343.678	Hydrophilic surface: 143.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00431915
ASINEX-ZINC05002544