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MMsINC code: MMs00110264

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄

SMILES:

Clc1cc(C)c(OCC(=O)NNC(=O)c2ccc(OC)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.592 kcal/mol

Physical Properties
Molecular Weight: 348.786 g/mol	logS: -4.60536	SlogP: 2.49702	Reactive groups: 0

Topological Properties
Globularity: 0.00411623	Sterimol/B1: 2.10622	Sterimol/B2: 2.37737	Sterimol/B3: 2.51209
Sterimol/B4: 7.06188	Sterimol/L: 21.4964

Surface and Volume Properties
Accessible surface: 618.449	Positive charged surface: 345.815	Negative charged surface: 272.634	Volume: 316.375
Hydrophobic surface: 500.969	Hydrophilic surface: 117.48

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.