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MMsINC code: MMs00793896

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₅

SMILES:

Clc1cc(NC(=O)Cc2ccc([N+](=O)[O-])cc2)c(cc1)C(O)=O

InChI:

InChI=1/C15H11ClN2O5/c16-10-3-6-12(15(20)21)13(8-10)17-14(19)7-9-1-4-11(5-2-9)18(22)23/h1-6,8H,7H2,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5311 kcal/mol

Physical Properties
Molecular Weight: 334.715 g/mol	logS: -4.91026	SlogP: 3.12757	Reactive groups: 0

Topological Properties
Globularity: 0.068486	Sterimol/B1: 2.8342	Sterimol/B2: 3.39613	Sterimol/B3: 4.65532
Sterimol/B4: 7.27037	Sterimol/L: 15.6409

Surface and Volume Properties
Accessible surface: 545.711	Positive charged surface: 244.485	Negative charged surface: 301.226	Volume: 276.375
Hydrophobic surface: 347.086	Hydrophilic surface: 198.625

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00793897
CHEMBRIDGE-ZINC04825507