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MMsINC code: MMs03035985

Type: Ionized
Formula: C₁₆H₁₂ClN₂O₆-

SMILES:

Clc1c(C)c(\C=N\c2ccc(O)cc2C(=O)[O-])c(O)c([N+](=O)[O-])c1C

InChI:

InChI=1/C16H13ClN2O6/c1-7-11(15(21)14(19(24)25)8(2)13(7)17)6-18-12-4-3-9(20)5-10(12)16(22)23/h3-6,20-21H,1-2H3,(H,22,23)/p-1/b18-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3168 kcal/mol

Physical Properties
Molecular Weight: 363.733 g/mol	logS: -4.66103	SlogP: 2.39034	Reactive groups: 0

Topological Properties
Globularity: 0.0452751	Sterimol/B1: 2.27267	Sterimol/B2: 2.57188	Sterimol/B3: 4.24486
Sterimol/B4: 7.6383	Sterimol/L: 15.7713

Surface and Volume Properties
Accessible surface: 542.96	Positive charged surface: 235.19	Negative charged surface: 307.77	Volume: 297.5
Hydrophobic surface: 331.278	Hydrophilic surface: 211.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03035984
PUBCHEM-ZINC03661653