MMsINC Database Search


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MMsINC code: MMs01284556

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)COc1ccccc1

InChI:

InChI=1/C15H13ClN2O4/c16-11-6-7-13(17-8-11)18-14(19)9-22-15(20)10-21-12-4-2-1-3-5-12/h1-8H,9-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4114 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -3.62727	SlogP: 2.2957	Reactive groups: 1

Topological Properties
Globularity: 0.00357417	Sterimol/B1: 2.29706	Sterimol/B2: 2.45385	Sterimol/B3: 3.46114
Sterimol/B4: 4.8124	Sterimol/L: 20.2349

Surface and Volume Properties
Accessible surface: 578.021	Positive charged surface: 318.909	Negative charged surface: 259.111	Volume: 281.125
Hydrophobic surface: 460.131	Hydrophilic surface: 117.89

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.