MMsINC Database Search


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MMsINC code: MMs02313969

Type: Neutral
Formula: C₁₁H₁₁Cl₂NO₄

SMILES:

ClC(Cl)C(=O)NC(C(O)c1ccccc1)C(O)=O

InChI:

InChI=1/C11H11Cl2NO4/c12-9(13)10(16)14-7(11(17)18)8(15)6-4-2-1-3-5-6/h1-5,7-9,15H,(H,14,16)(H,17,18)/t7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4346 kcal/mol

Physical Properties
Molecular Weight: 292.118 g/mol	logS: -2.7356	SlogP: 1.6085	Reactive groups: 0

Topological Properties
Globularity: 0.213591	Sterimol/B1: 3.52522	Sterimol/B2: 3.76612	Sterimol/B3: 5.20803
Sterimol/B4: 5.30139	Sterimol/L: 11.114

Surface and Volume Properties
Accessible surface: 469.478	Positive charged surface: 187.352	Negative charged surface: 282.126	Volume: 238.375
Hydrophobic surface: 201.732	Hydrophilic surface: 267.746

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02313970
NCID-ZINC01679397