MMsINC Database Search


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MMsINC code: MMs00660633

Type: Neutral
Formula: C₁₉H₁₂ClNO₅

SMILES:

Clc1ccc(OC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)cc1

InChI:

InChI=1/C19H12ClNO5/c20-14-3-9-18(10-4-14)26-19(22)13-1-7-16(8-2-13)25-17-11-5-15(6-12-17)21(23)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.652 kcal/mol

Physical Properties
Molecular Weight: 369.76 g/mol	logS: -6.80617	SlogP: 5.2597	Reactive groups: 0

Topological Properties
Globularity: 0.0339572	Sterimol/B1: 2.47845	Sterimol/B2: 2.89848	Sterimol/B3: 5.03824
Sterimol/B4: 5.89326	Sterimol/L: 20.7773

Surface and Volume Properties
Accessible surface: 612.133	Positive charged surface: 252.789	Negative charged surface: 359.344	Volume: 317.125
Hydrophobic surface: 500.074	Hydrophilic surface: 112.059

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.