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MMsINC code: MMs00603643

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1ccc(OCC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1

InChI:

InChI=1/C17H17ClN2O4/c1-23-14-6-2-12(3-7-14)10-16(21)19-20-17(22)11-24-15-8-4-13(18)5-9-15/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.072 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.50636	SlogP: 2.11747	Reactive groups: 0

Topological Properties
Globularity: 0.0252256	Sterimol/B1: 2.63097	Sterimol/B2: 3.01978	Sterimol/B3: 4.48405
Sterimol/B4: 5.85141	Sterimol/L: 22.0013

Surface and Volume Properties
Accessible surface: 630.118	Positive charged surface: 366.294	Negative charged surface: 263.823	Volume: 314.75
Hydrophobic surface: 506.796	Hydrophilic surface: 123.322

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.