MMsINC Database Search


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MMsINC code: MMs02161948

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2068 kcal/mol

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

Topological Properties
Globularity: 0.0143872	Sterimol/B1: 2.54314	Sterimol/B2: 3.30158	Sterimol/B3: 4.55951
Sterimol/B4: 4.90279	Sterimol/L: 15.5244

Surface and Volume Properties
Accessible surface: 479.22	Positive charged surface: 152.872	Negative charged surface: 326.348	Volume: 245.125
Hydrophobic surface: 368.139	Hydrophilic surface: 111.081

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.