MMsINC Database Search


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MMsINC code: MMs03229066

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccccc1OCC(=O)NNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C17H17ClN2O4/c1-2-23-13-9-7-12(8-10-13)17(22)20-19-16(21)11-24-15-6-4-3-5-14(15)18/h3-10H,2,11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.862 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.7721	SlogP: 2.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0036133	Sterimol/B1: 2.37601	Sterimol/B2: 2.37632	Sterimol/B3: 4.05001
Sterimol/B4: 6.11061	Sterimol/L: 21.384

Surface and Volume Properties
Accessible surface: 626.609	Positive charged surface: 335.547	Negative charged surface: 291.062	Volume: 315.75
Hydrophobic surface: 487.78	Hydrophilic surface: 138.829

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.