MMsINC Database Search


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MMsINC code: MMs01246826

Type: Neutral
Formula: C₁₈H₁₂Cl₂N₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)CN2C(=O)c3c(cccc3)C2=O)ccc1Cl

InChI:

InChI=1/C18H12Cl2N2O5/c19-13-6-5-10(7-14(13)20)21-15(23)9-27-16(24)8-22-17(25)11-3-1-2-4-12(11)18(22)26/h1-7H,8-9H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.146 kcal/mol

Physical Properties
Molecular Weight: 407.209 g/mol	logS: -5.80791	SlogP: 2.7713	Reactive groups: 1

Topological Properties
Globularity: 0.0311352	Sterimol/B1: 2.52106	Sterimol/B2: 4.00222	Sterimol/B3: 4.23027
Sterimol/B4: 4.89977	Sterimol/L: 21.2828

Surface and Volume Properties
Accessible surface: 641.792	Positive charged surface: 291.626	Negative charged surface: 350.166	Volume: 330.375
Hydrophobic surface: 477.33	Hydrophilic surface: 164.462

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.