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MMsINC code: MMs00824291

Type: Ionized
Formula: C₁₄H₉ClNO₃-

SMILES:

Clc1cc(\C=N\c2ccccc2C(=O)[O-])c(O)cc1

InChI:

InChI=1/C14H10ClNO3/c15-10-5-6-13(17)9(7-10)8-16-12-4-2-1-3-11(12)14(18)19/h1-8,17H,(H,18,19)/p-1/b16-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1377 kcal/mol

Physical Properties
Molecular Weight: 274.683 g/mol	logS: -3.91181	SlogP: 2.1597	Reactive groups: 0

Topological Properties
Globularity: 0.0407939	Sterimol/B1: 2.92246	Sterimol/B2: 2.94563	Sterimol/B3: 3.9823
Sterimol/B4: 5.28584	Sterimol/L: 14.2466

Surface and Volume Properties
Accessible surface: 467.659	Positive charged surface: 204.167	Negative charged surface: 263.492	Volume: 238.625
Hydrophobic surface: 370.759	Hydrophilic surface: 96.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00824290
CHEMBRIDGE-ZINC04997164