MMsINC Database Search


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MMsINC code: MMs02662905

Type: Neutral
Formula: C₁₆H₁₆ClNO₅

SMILES:

Clc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(O)cc1

InChI:

InChI=1/C16H16ClNO5/c1-21-13-6-9(7-14(22-2)15(13)23-3)16(20)18-11-8-10(17)4-5-12(11)19/h4-8,19H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.493 kcal/mol

Physical Properties
Molecular Weight: 337.759 g/mol	logS: -3.87835	SlogP: 3.3237	Reactive groups: 0

Topological Properties
Globularity: 0.0392781	Sterimol/B1: 2.19408	Sterimol/B2: 3.01998	Sterimol/B3: 3.20272
Sterimol/B4: 9.42254	Sterimol/L: 16.2077

Surface and Volume Properties
Accessible surface: 581.741	Positive charged surface: 391.633	Negative charged surface: 190.108	Volume: 299.625
Hydrophobic surface: 482.813	Hydrophilic surface: 98.928

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.