MMsINC Database Search


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MMsINC code: MMs01353130

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄

SMILES:

Clc1ccc(cc1N)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H15ClN2O4/c1-10(21)11-3-2-4-13(7-11)20-16(22)9-24-17(23)12-5-6-14(18)15(19)8-12/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)=98.7062 kcal/mol

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

Topological Properties
Globularity: 0.0141062	Sterimol/B1: 2.44943	Sterimol/B2: 2.52443	Sterimol/B3: 3.16232
Sterimol/B4: 7.1772	Sterimol/L: 18.1109

Surface and Volume Properties
Accessible surface: 598.378	Positive charged surface: 321.196	Negative charged surface: 277.182	Volume: 306.625
Hydrophobic surface: 419.973	Hydrophilic surface: 178.405

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.