MMsINC Database Search


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MMsINC code: MMs01588406

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc(N)c(cc1)C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H15ClN2O4/c1-22-12-4-2-3-11(8-12)19-15(20)9-23-16(21)13-6-5-10(17)7-14(13)18/h2-8H,9,18H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0473 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.26859	SlogP: 2.7263	Reactive groups: 0

Topological Properties
Globularity: 0.0152977	Sterimol/B1: 1.969	Sterimol/B2: 3.73928	Sterimol/B3: 3.87922
Sterimol/B4: 4.68932	Sterimol/L: 19.8161

Surface and Volume Properties
Accessible surface: 586.259	Positive charged surface: 347.51	Negative charged surface: 238.749	Volume: 297
Hydrophobic surface: 449.294	Hydrophilic surface: 136.965

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.