MMsINC Database Search


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MMsINC code: MMs01658458

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(NC(=O)COC(=O)c2c3c([nH]c2)cccc3)c(OC)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-24-16-7-6-11(19)8-15(16)21-17(22)10-25-18(23)13-9-20-14-5-3-2-4-12(13)14/h2-9,20H,10H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8915 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -4.83761	SlogP: 3.6254	Reactive groups: 0

Topological Properties
Globularity: 0.0106438	Sterimol/B1: 2.38294	Sterimol/B2: 2.55706	Sterimol/B3: 3.43662
Sterimol/B4: 8.34542	Sterimol/L: 18.7188

Surface and Volume Properties
Accessible surface: 608.412	Positive charged surface: 341.135	Negative charged surface: 261.585	Volume: 315.875
Hydrophobic surface: 474.953	Hydrophilic surface: 133.459

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.