MMsINC Database Search


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MMsINC code: MMs00488007

Type: Neutral
Formula: C₁₄H₈ClNO₇

SMILES:

Clc1ccc(Oc2cc(C(O)=O)c([N+](=O)[O-])cc2C(O)=O)cc1

InChI:

InChI=1/C14H8ClNO7/c15-7-1-3-8(4-2-7)23-12-6-9(13(17)18)11(16(21)22)5-10(12)14(19)20/h1-6H,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6025 kcal/mol

Physical Properties
Molecular Weight: 337.671 g/mol	logS: -4.63091	SlogP: 3.4369	Reactive groups: 0

Topological Properties
Globularity: 0.0888624	Sterimol/B1: 2.46005	Sterimol/B2: 4.6702	Sterimol/B3: 5.41181
Sterimol/B4: 5.99775	Sterimol/L: 14.5506

Surface and Volume Properties
Accessible surface: 511.696	Positive charged surface: 218.789	Negative charged surface: 292.907	Volume: 259.625
Hydrophobic surface: 262.523	Hydrophilic surface: 249.173

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00488008
CHEMBLOCK-ZINC00039176