MMsINC Database Search


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MMsINC code: MMs01634580

Type: Tautomer
Formula: C₁₆H₁₁Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1CC(=O)\C=C(\O)/c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H11Cl2NO4/c17-12-3-6-15(18)11(7-12)8-14(20)9-16(21)10-1-4-13(5-2-10)19(22)23/h1-7,9,21H,8H2/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7971 kcal/mol

Physical Properties
Molecular Weight: 352.173 g/mol	logS: -5.95787	SlogP: 4.61227	Reactive groups: 1

Topological Properties
Globularity: 0.173446	Sterimol/B1: 3.77859	Sterimol/B2: 5.03241	Sterimol/B3: 5.16431
Sterimol/B4: 6.15899	Sterimol/L: 12.6071

Surface and Volume Properties
Accessible surface: 554.307	Positive charged surface: 220.832	Negative charged surface: 333.475	Volume: 291.625
Hydrophobic surface: 423.412	Hydrophilic surface: 130.895

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

search links for this molecule:

Parent related molecule:

MMs01634578
ENAMINE-ZINC05695074