MMsINC Database Search


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MMsINC code: MMs00686227

Type: Neutral
Formula: C₁₉H₁₂ClNO₅

SMILES:

Clc1ccc(OC(=O)c2cc(Oc3ccc([N+](=O)[O-])cc3)ccc2)cc1

InChI:

InChI=1/C19H12ClNO5/c20-14-4-8-17(9-5-14)26-19(22)13-2-1-3-18(12-13)25-16-10-6-15(7-11-16)21(23)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.519 kcal/mol

Physical Properties
Molecular Weight: 369.76 g/mol	logS: -6.80617	SlogP: 5.2597	Reactive groups: 0

Topological Properties
Globularity: 0.0768265	Sterimol/B1: 2.37056	Sterimol/B2: 2.71165	Sterimol/B3: 4.77847
Sterimol/B4: 8.64271	Sterimol/L: 18.097

Surface and Volume Properties
Accessible surface: 615.686	Positive charged surface: 253.353	Negative charged surface: 362.333	Volume: 315.375
Hydrophobic surface: 503.082	Hydrophilic surface: 112.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.