MMsINC Database Search


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MMsINC code: MMs02694736

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C13H7Cl2NO4/c14-9-4-5-12(11(15)7-9)20-13(17)8-2-1-3-10(6-8)16(18)19/h1-7H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3191 kcal/mol

Physical Properties
Molecular Weight: 312.108 g/mol	logS: -5.75775	SlogP: 4.1208	Reactive groups: 0

Topological Properties
Globularity: 0.0738706	Sterimol/B1: 2.50612	Sterimol/B2: 3.93043	Sterimol/B3: 4.49559
Sterimol/B4: 6.33112	Sterimol/L: 16.3395

Surface and Volume Properties
Accessible surface: 494.53	Positive charged surface: 155.101	Negative charged surface: 339.429	Volume: 246.5
Hydrophobic surface: 389.036	Hydrophilic surface: 105.494

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.