MMsINC Database Search


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MMsINC code: MMs00087674

Type: Neutral
Formula: C₁₄H₉ClN₂O₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C14H9ClN2O5/c15-11-6-5-8(17(21)22)7-10(11)13(18)16-12-4-2-1-3-9(12)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)=94.3283 kcal/mol

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

Topological Properties
Globularity: 0.0184409	Sterimol/B1: 2.39147	Sterimol/B2: 3.14356	Sterimol/B3: 4.60768
Sterimol/B4: 6.0985	Sterimol/L: 14.3132

Surface and Volume Properties
Accessible surface: 497.397	Positive charged surface: 207.34	Negative charged surface: 290.057	Volume: 256.625
Hydrophobic surface: 312.008	Hydrophilic surface: 185.389

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00087675
ASINEX-ZINC00186580