MMsINC Database Search


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MMsINC code: MMs00175862

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1cc(NC(=O)c2occc2)ccc1OC

InChI:

InChI=1/C20H17ClN2O5/c1-26-16-7-5-12(10-14(16)21)19(24)23-15-11-13(6-8-17(15)27-2)22-20(25)18-4-3-9-28-18/h3-11H,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.423 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.91148	SlogP: 4.4548	Reactive groups: 0

Topological Properties
Globularity: 0.0129254	Sterimol/B1: 2.22373	Sterimol/B2: 2.46599	Sterimol/B3: 3.09309
Sterimol/B4: 11.1571	Sterimol/L: 19.6905

Surface and Volume Properties
Accessible surface: 662.32	Positive charged surface: 386.794	Negative charged surface: 275.526	Volume: 352.125
Hydrophobic surface: 565.612	Hydrophilic surface: 96.708

Pharmacophoric Properties
Hydrogen bond donors: 2	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.