MMsINC Database Search


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MMsINC code: MMs01505836

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1ccc(Cl)cc1OC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5054 kcal/mol

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

Topological Properties
Globularity: 0.0713256	Sterimol/B1: 2.69425	Sterimol/B2: 3.13261	Sterimol/B3: 5.01993
Sterimol/B4: 5.08505	Sterimol/L: 15.6446

Surface and Volume Properties
Accessible surface: 492.573	Positive charged surface: 153.177	Negative charged surface: 339.396	Volume: 245.5
Hydrophobic surface: 384.629	Hydrophilic surface: 107.944

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.