MMsINC Database Search


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MMsINC code: MMs02361508

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc(C(O)=O)c(OCC(=O)NCc2ccc(N)cc2)cc1

InChI:

InChI=1/C16H15ClN2O4/c17-11-3-6-14(13(7-11)16(21)22)23-9-15(20)19-8-10-1-4-12(18)5-2-10/h1-7H,8-9,18H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5872 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -3.8003	SlogP: 2.582	Reactive groups: 0

Topological Properties
Globularity: 0.0345613	Sterimol/B1: 2.42087	Sterimol/B2: 4.19508	Sterimol/B3: 4.82586
Sterimol/B4: 5.42689	Sterimol/L: 18.5285

Surface and Volume Properties
Accessible surface: 581.442	Positive charged surface: 331.45	Negative charged surface: 249.992	Volume: 296.25
Hydrophobic surface: 376.867	Hydrophilic surface: 204.575

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02361509
NCID-ZINC01748613