MMsINC Database Search


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MMsINC code: MMs02571302

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO₄

SMILES:

Clc1ccc(NC(=O)COC(=O)COc2ccc(Cl)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5537 kcal/mol

Physical Properties
Molecular Weight: 354.189 g/mol	logS: -5.30844	SlogP: 3.5541	Reactive groups: 1

Topological Properties
Globularity: 0.0096841	Sterimol/B1: 2.097	Sterimol/B2: 3.22343	Sterimol/B3: 3.23556
Sterimol/B4: 4.85015	Sterimol/L: 21.4841

Surface and Volume Properties
Accessible surface: 606.917	Positive charged surface: 281.811	Negative charged surface: 325.106	Volume: 300.625
Hydrophobic surface: 508.228	Hydrophilic surface: 98.689

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.