MMsINC Database Search


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MMsINC code: MMs02094858

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ccc(NC(=O)Nc2cc(OC)c(cc2)C(OC)=O)cc1

InChI:

InChI=1/C16H15ClN2O4/c1-22-14-9-12(7-8-13(14)15(20)23-2)19-16(21)18-11-5-3-10(17)4-6-11/h3-9H,1-2H3,(H2,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8033 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.41845	SlogP: 3.7792	Reactive groups: 0

Topological Properties
Globularity: 0.0312863	Sterimol/B1: 1.99981	Sterimol/B2: 2.6461	Sterimol/B3: 3.62389
Sterimol/B4: 8.48392	Sterimol/L: 17.9728

Surface and Volume Properties
Accessible surface: 586.744	Positive charged surface: 371.968	Negative charged surface: 214.776	Volume: 296.125
Hydrophobic surface: 487.29	Hydrophilic surface: 99.454

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.