MMsINC Database Search


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MMsINC code: MMs01402146

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1cc(cc(Cl)c1)C(OCC(=O)Nc1cc(OC)ccc1)=O

InChI:

InChI=1/C16H13Cl2NO4/c1-22-14-4-2-3-13(8-14)19-15(20)9-23-16(21)10-5-11(17)7-12(18)6-10/h2-8H,9H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2809 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.282	SlogP: 3.7975	Reactive groups: 0

Topological Properties
Globularity: 0.0152319	Sterimol/B1: 2.02632	Sterimol/B2: 3.67563	Sterimol/B3: 4.17869
Sterimol/B4: 5.49106	Sterimol/L: 20.1918

Surface and Volume Properties
Accessible surface: 596.641	Positive charged surface: 297.722	Negative charged surface: 298.918	Volume: 301.125
Hydrophobic surface: 500.765	Hydrophilic surface: 95.876

Pharmacophoric Properties
Hydrogen bond donors: 1	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.