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CHEMBLOCK-ZINC04689767

MMsINC code: MMs00569568

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₆-

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(NC(=O)C(Oc1ccccc1)C)CC(=O)[O-]

InChI:

InChI=1/C18H17ClN2O6/c1-11(27-13-5-3-2-4-6-13)18(24)20-16(10-17(22)23)14-9-12(21(25)26)7-8-15(14)19/h2-9,11,16H,10H2,1H3,(H,20,24)(H,22,23)/p-1/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1118 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 391.787 g/mol	logS: -5.36567	SlogP: 2.1085	Reactive groups: 0

Topological Properties
Globularity: 0.134031	Sterimol/B1: 2.69306	Sterimol/B2: 4.73372	Sterimol/B3: 6.80014
Sterimol/B4: 7.43264	Sterimol/L: 15.9387

Surface and Volume Properties
Accessible surface: 611.308	Positive charged surface: 255.851	Negative charged surface: 355.457	Volume: 338.125
Hydrophobic surface: 400.784	Hydrophilic surface: 210.524

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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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Parent related molecule:

MMs00569567
CHEMBLOCK-ZINC04689767