MMsINC Database Search


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MMsINC code: MMs01366023

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1ccccc1C(=O)C)=O

InChI:

InChI=1/C17H15ClN2O4/c1-10(21)12-4-2-3-5-15(12)20-16(22)9-24-17(23)11-6-7-13(18)14(19)8-11/h2-8H,9,19H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.722 kcal/mol

Physical Properties
Molecular Weight: 346.77 g/mol	logS: -4.53048	SlogP: 2.9203	Reactive groups: 0

Topological Properties
Globularity: 0.0206437	Sterimol/B1: 2.4385	Sterimol/B2: 2.56162	Sterimol/B3: 4.03357
Sterimol/B4: 7.1791	Sterimol/L: 18.1057

Surface and Volume Properties
Accessible surface: 590.148	Positive charged surface: 319.03	Negative charged surface: 271.118	Volume: 307.375
Hydrophobic surface: 432.672	Hydrophilic surface: 157.476

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.