MMsINC Database Search


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MMsINC code: MMs00418245

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃

SMILES:

Clc1ccc(cc1)CNCC(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C16H15ClN2O3/c17-13-6-4-11(5-7-13)9-18-10-15(20)19-14-3-1-2-12(8-14)16(21)22/h1-8,18H,9-10H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2537 kcal/mol

Physical Properties
Molecular Weight: 318.76 g/mol	logS: -3.8255	SlogP: 3.0329	Reactive groups: 0

Topological Properties
Globularity: 0.0456712	Sterimol/B1: 3.16733	Sterimol/B2: 3.32613	Sterimol/B3: 4.1002
Sterimol/B4: 6.45424	Sterimol/L: 17.4064

Surface and Volume Properties
Accessible surface: 572.781	Positive charged surface: 309.429	Negative charged surface: 263.352	Volume: 288.375
Hydrophobic surface: 411.064	Hydrophilic surface: 161.717

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

MMs00418246
ASINEX-ZINC04969241