MMsINC Database Search


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MMsINC code: MMs02694737

Type: Neutral
Formula: C₁₃H₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(=O)c1ccccc1[N+](=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6581 kcal/mol

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

Topological Properties
Globularity: 0.0431394	Sterimol/B1: 2.63046	Sterimol/B2: 3.1018	Sterimol/B3: 3.46393
Sterimol/B4: 6.52815	Sterimol/L: 15.3572

Surface and Volume Properties
Accessible surface: 479.232	Positive charged surface: 158.689	Negative charged surface: 320.543	Volume: 246.75
Hydrophobic surface: 392.062	Hydrophilic surface: 87.17

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.