MMsINC Database Search


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MMsINC code: MMs00607703

Type: Neutral
Formula: C₁₄H₈ClNO₅

SMILES:

Clc1cc(C=O)c(OC(=O)c2ccccc2[N+](=O)[O-])cc1

InChI:

InChI=1/C14H8ClNO5/c15-10-5-6-13(9(7-10)8-17)21-14(18)11-3-1-2-4-12(11)16(19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3995 kcal/mol

Physical Properties
Molecular Weight: 305.673 g/mol	logS: -5.02957	SlogP: 3.2799	Reactive groups: 1

Topological Properties
Globularity: 0.0421873	Sterimol/B1: 2.47715	Sterimol/B2: 3.29904	Sterimol/B3: 3.55447
Sterimol/B4: 6.47857	Sterimol/L: 15.3225

Surface and Volume Properties
Accessible surface: 482.86	Positive charged surface: 185.026	Negative charged surface: 297.834	Volume: 249
Hydrophobic surface: 337.662	Hydrophilic surface: 145.198

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.