MMsINC Database Search


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MMsINC code: MMs00635077

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₃

SMILES:

Clc1ccc(NC(=O)c2ccc(Cl)cc2)cc1C(OCC)=O

InChI:

InChI=1/C16H13Cl2NO3/c1-2-22-16(21)13-9-12(7-8-14(13)18)19-15(20)10-3-5-11(17)6-4-10/h3-9H,2H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5302 kcal/mol

Physical Properties
Molecular Weight: 338.19 g/mol	logS: -5.53239	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.0269481	Sterimol/B1: 2.16989	Sterimol/B2: 2.44658	Sterimol/B3: 3.1922
Sterimol/B4: 9.46076	Sterimol/L: 15.7485

Surface and Volume Properties
Accessible surface: 570.451	Positive charged surface: 276.807	Negative charged surface: 293.644	Volume: 292.5
Hydrophobic surface: 482.375	Hydrophilic surface: 88.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.