MMsINC Database Search


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MMsINC code: MMs02363554

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1cc(NC(=O)Nc2ccc(cc2)C(O)=O)c(OC)cc1OC

InChI:

InChI=1/C16H15ClN2O5/c1-23-13-8-14(24-2)12(7-11(13)17)19-16(22)18-10-5-3-9(4-6-10)15(20)21/h3-8H,1-2H3,(H,20,21)(H2,18,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5658 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -4.0565	SlogP: 3.6994	Reactive groups: 0

Topological Properties
Globularity: 0.0156467	Sterimol/B1: 2.56397	Sterimol/B2: 2.57278	Sterimol/B3: 2.92701
Sterimol/B4: 8.37806	Sterimol/L: 18.0161

Surface and Volume Properties
Accessible surface: 579.575	Positive charged surface: 365.378	Negative charged surface: 214.197	Volume: 304.625
Hydrophobic surface: 414.868	Hydrophilic surface: 164.707

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02363555
NCID-ZINC01753819