MMsINC Database Search


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MMsINC code: MMs00658193

Type: Neutral
Formula: C₁₆H₈ClNO₆

SMILES:

Clc1ccccc1OC(=O)C1=Cc2cc([N+](=O)[O-])ccc2OC1=O

InChI:

InChI=1/C16H8ClNO6/c17-12-3-1-2-4-14(12)24-16(20)11-8-9-7-10(18(21)22)5-6-13(9)23-15(11)19/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.467 kcal/mol

Physical Properties
Molecular Weight: 345.694 g/mol	logS: -6.44561	SlogP: 3.1562	Reactive groups: 0

Topological Properties
Globularity: 0.0466538	Sterimol/B1: 2.5937	Sterimol/B2: 4.20187	Sterimol/B3: 4.56668
Sterimol/B4: 5.72647	Sterimol/L: 17.5919

Surface and Volume Properties
Accessible surface: 526.615	Positive charged surface: 200.285	Negative charged surface: 326.33	Volume: 275.875
Hydrophobic surface: 364.875	Hydrophilic surface: 161.74

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.