MMsINC Database Search


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MMsINC code: MMs03136708

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1ccc(OCc2oc(cc2)C(=O)NNC(=O)c2cc(OC)ccc2)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-26-16-4-2-3-13(11-16)19(24)22-23-20(25)18-10-9-17(28-18)12-27-15-7-5-14(21)6-8-15/h2-11H,12H2,1H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.753 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -6.09084	SlogP: 3.8618	Reactive groups: 0

Topological Properties
Globularity: 0.0214194	Sterimol/B1: 3.06037	Sterimol/B2: 3.2772	Sterimol/B3: 4.11769
Sterimol/B4: 8.24266	Sterimol/L: 22.2548

Surface and Volume Properties
Accessible surface: 693.727	Positive charged surface: 370.078	Negative charged surface: 323.649	Volume: 355.625
Hydrophobic surface: 559.945	Hydrophilic surface: 133.782

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.