MMsINC Database Search


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MMsINC code: MMs02362051

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc(C(OC)=O)c(OCC(=O)Nc2cc(N)ccc2)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-22-16(21)13-7-10(17)5-6-14(13)23-9-15(20)19-12-4-2-3-11(18)8-12/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)=99.1402 kcal/mol

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

Topological Properties
Globularity: 0.0235488	Sterimol/B1: 2.07236	Sterimol/B2: 2.42711	Sterimol/B3: 3.48
Sterimol/B4: 8.93974	Sterimol/L: 17.2388

Surface and Volume Properties
Accessible surface: 583.194	Positive charged surface: 355.086	Negative charged surface: 228.108	Volume: 296.25
Hydrophobic surface: 446.048	Hydrophilic surface: 137.146

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.