MMsINC Database Search


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MMsINC code: MMs01870884

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cccc(Cl)c1Nc1ccccc1CC(OCC(O)=O)=O

InChI:

InChI=1/C16H13Cl2NO4/c17-11-5-3-6-12(18)16(11)19-13-7-2-1-4-10(13)8-15(22)23-9-14(20)21/h1-7,19H,8-9H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.645 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -4.91282	SlogP: 3.90727	Reactive groups: 1

Topological Properties
Globularity: 0.139347	Sterimol/B1: 2.41226	Sterimol/B2: 2.9803	Sterimol/B3: 4.70889
Sterimol/B4: 9.6197	Sterimol/L: 13.7875

Surface and Volume Properties
Accessible surface: 538.082	Positive charged surface: 279.871	Negative charged surface: 258.211	Volume: 295.125
Hydrophobic surface: 395.761	Hydrophilic surface: 142.321

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01870885
IBS-ZINC03805798