MMsINC Database Search


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MMsINC code: MMs02644812

Type: Neutral
Formula: C₁₄H₉ClN₂O₅

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H9ClN2O5/c15-11-5-4-8(7-12(11)17(21)22)13(18)16-10-3-1-2-9(6-10)14(19)20/h1-7H,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.812 kcal/mol

Physical Properties
Molecular Weight: 320.688 g/mol	logS: -4.84879	SlogP: 3.1987	Reactive groups: 0

Topological Properties
Globularity: 0.0192487	Sterimol/B1: 2.17281	Sterimol/B2: 2.60603	Sterimol/B3: 3.25499
Sterimol/B4: 6.49938	Sterimol/L: 15.8249

Surface and Volume Properties
Accessible surface: 505.45	Positive charged surface: 206.654	Negative charged surface: 298.796	Volume: 257.75
Hydrophobic surface: 299.599	Hydrophilic surface: 205.851

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02644813
PUBCHEM-ZINC00241648