MMsINC Database Search


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MMsINC code: MMs00597099

Type: Ionized
Formula: C₁₃H₇ClNO₅-

SMILES:

Clc1cccc([N+](=O)[O-])c1Oc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C13H8ClNO5/c14-10-5-2-6-11(15(18)19)12(10)20-9-4-1-3-8(7-9)13(16)17/h1-7H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.882 kcal/mol

Physical Properties
Molecular Weight: 292.654 g/mol	logS: -4.92196	SlogP: 2.404	Reactive groups: 0

Topological Properties
Globularity: 0.142559	Sterimol/B1: 2.3792	Sterimol/B2: 3.0113	Sterimol/B3: 5.6816
Sterimol/B4: 6.0014	Sterimol/L: 14.0539

Surface and Volume Properties
Accessible surface: 461.59	Positive charged surface: 156.384	Negative charged surface: 305.205	Volume: 236.125
Hydrophobic surface: 300.321	Hydrophilic surface: 161.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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:

MMs00597098
CHEMBRIDGE-ZINC00233185