MMsINC Database Search


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MMsINC code: MMs02361917

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc(C(O)=O)c(OCC(=O)NCc2cc(N)ccc2)cc1

InChI:

InChI=1/C16H15ClN2O4/c17-11-4-5-14(13(7-11)16(21)22)23-9-15(20)19-8-10-2-1-3-12(18)6-10/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)=72.1639 kcal/mol

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

Topological Properties
Globularity: 0.052702	Sterimol/B1: 2.46554	Sterimol/B2: 4.74117	Sterimol/B3: 4.87105
Sterimol/B4: 5.70785	Sterimol/L: 17.808

Surface and Volume Properties
Accessible surface: 580.777	Positive charged surface: 329.996	Negative charged surface: 250.781	Volume: 295.25
Hydrophobic surface: 378.467	Hydrophilic surface: 202.31

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

MMs02361918
NCID-ZINC01750329