MMsINC Database Search


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MMsINC code: MMs00615817

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(\C=N\NC(=O)c2cc(OC)c(O)cc2)c(O)cc1

InChI:

InChI=1/C15H13ClN2O4/c1-22-14-7-9(2-4-13(14)20)15(21)18-17-8-10-6-11(16)3-5-12(10)19/h2-8,19-20H,1H3,(H,18,21)/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.218 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -3.59892	SlogP: 2.5237	Reactive groups: 0

Topological Properties
Globularity: 0.00411401	Sterimol/B1: 2.03807	Sterimol/B2: 2.3589	Sterimol/B3: 2.38997
Sterimol/B4: 7.03015	Sterimol/L: 17.52

Surface and Volume Properties
Accessible surface: 559.847	Positive charged surface: 322.435	Negative charged surface: 237.412	Volume: 277.5
Hydrophobic surface: 396.319	Hydrophilic surface: 163.528

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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: no related molecules available.