MMsINC Database Search


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MMsINC code: MMs02363501

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄

SMILES:

Clc1cccc(Cl)c1NC(OCCOc1ccc(NC(=O)C)cc1)=O

InChI:

InChI=1/C17H16Cl2N2O4/c1-11(22)20-12-5-7-13(8-6-12)24-9-10-25-17(23)21-16-14(18)3-2-4-15(16)19/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2779 kcal/mol

Physical Properties
Molecular Weight: 383.231 g/mol	logS: -5.18654	SlogP: 4.5793	Reactive groups: 0

Topological Properties
Globularity: 0.0150207	Sterimol/B1: 2.76657	Sterimol/B2: 3.23345	Sterimol/B3: 4.18779
Sterimol/B4: 5.22928	Sterimol/L: 20.9733

Surface and Volume Properties
Accessible surface: 645.087	Positive charged surface: 340.473	Negative charged surface: 304.613	Volume: 330.375
Hydrophobic surface: 541.14	Hydrophilic surface: 103.947

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.