MMsINC Database Search


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MMsINC code: MMs00650547

Type: Neutral
Formula: C₁₇H₁₃Cl₂NO₄

SMILES:

Clc1cc(ccc1Cl)C(=O)COC(=O)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C17H13Cl2NO4/c1-10(21)20-13-4-2-3-12(7-13)17(23)24-9-16(22)11-5-6-14(18)15(19)8-11/h2-8H,9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4251 kcal/mol

Physical Properties
Molecular Weight: 366.2 g/mol	logS: -5.54389	SlogP: 3.9915	Reactive groups: 0

Topological Properties
Globularity: 0.00593153	Sterimol/B1: 2.5808	Sterimol/B2: 2.60778	Sterimol/B3: 3.39414
Sterimol/B4: 7.36182	Sterimol/L: 19.7619

Surface and Volume Properties
Accessible surface: 600.303	Positive charged surface: 271.219	Negative charged surface: 329.085	Volume: 313.375
Hydrophobic surface: 475.589	Hydrophilic surface: 124.714

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.