MMsINC Database Search


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MMsINC code: MMs00278809

Type: Neutral
Formula: C₁₉H₁₁Cl₂NO₄

SMILES:

Clc1cc(Cl)cc([N+](=O)[O-])c1OC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H11Cl2NO4/c20-15-10-16(21)18(17(11-15)22(24)25)26-19(23)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.524 kcal/mol

Physical Properties
Molecular Weight: 388.206 g/mol	logS: -8.18413	SlogP: 5.7878	Reactive groups: 0

Topological Properties
Globularity: 0.0579045	Sterimol/B1: 3.52195	Sterimol/B2: 4.21829	Sterimol/B3: 4.90437
Sterimol/B4: 4.99351	Sterimol/L: 19.6406

Surface and Volume Properties
Accessible surface: 599.143	Positive charged surface: 194.691	Negative charged surface: 393.38	Volume: 323.625
Hydrophobic surface: 510.022	Hydrophilic surface: 89.121

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.