MMsINC Database Search


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MMsINC code: MMs02570246

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1ccc(NC(=O)COC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C19H15ClN2O5/c20-12-5-7-13(8-6-12)21-16(23)11-27-17(24)9-10-22-18(25)14-3-1-2-4-15(14)19(22)26/h1-8H,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9221 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -4.95554	SlogP: 2.508	Reactive groups: 1

Topological Properties
Globularity: 0.0342409	Sterimol/B1: 3.13685	Sterimol/B2: 3.41487	Sterimol/B3: 5.041
Sterimol/B4: 5.46531	Sterimol/L: 21.558

Surface and Volume Properties
Accessible surface: 651.271	Positive charged surface: 332.279	Negative charged surface: 318.992	Volume: 334.5
Hydrophobic surface: 488.884	Hydrophilic surface: 162.387

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.