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MMsINC code: MMs01336024

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₅

SMILES:

Clc1cc(C(OCC(=O)NCc2ccc(OC)cc2)=O)c(OC)cc1N

InChI:

InChI=1/C18H19ClN2O5/c1-24-12-5-3-11(4-6-12)9-21-17(22)10-26-18(23)13-7-14(19)15(20)8-16(13)25-2/h3-8H,9-10,20H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.242 kcal/mol

Physical Properties
Molecular Weight: 378.812 g/mol	logS: -4.26301	SlogP: 2.679	Reactive groups: 0

Topological Properties
Globularity: 0.0243155	Sterimol/B1: 2.66026	Sterimol/B2: 4.36268	Sterimol/B3: 4.73164
Sterimol/B4: 6.82754	Sterimol/L: 21.2586

Surface and Volume Properties
Accessible surface: 668.601	Positive charged surface: 446.677	Negative charged surface: 221.923	Volume: 339.375
Hydrophobic surface: 508.208	Hydrophilic surface: 160.393

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.