MMsINC Database Search


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MMsINC code: MMs00597098

Type: Neutral
Formula: C₁₃H₈ClNO₅

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2507 kcal/mol

Physical Properties
Molecular Weight: 293.662 g/mol	logS: -4.66151	SlogP: 3.7387	Reactive groups: 0

Topological Properties
Globularity: 0.119348	Sterimol/B1: 2.4761	Sterimol/B2: 3.73395	Sterimol/B3: 5.5094
Sterimol/B4: 5.81018	Sterimol/L: 14.3096

Surface and Volume Properties
Accessible surface: 460.446	Positive charged surface: 185.179	Negative charged surface: 275.267	Volume: 236.75
Hydrophobic surface: 298.086	Hydrophilic surface: 162.36

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00597099
CHEMBRIDGE-ZINC00233185