MMsINC Database Search


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MMsINC code: MMs01463861

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1ncccc1NC(=O)COC(=O)COc1cc(ccc1)C

InChI:

InChI=1/C16H15ClN2O4/c1-11-4-2-5-12(8-11)22-10-15(21)23-9-14(20)19-13-6-3-7-18-16(13)17/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8223 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.10119	SlogP: 2.60412	Reactive groups: 1

Topological Properties
Globularity: 0.00869431	Sterimol/B1: 2.58915	Sterimol/B2: 3.18588	Sterimol/B3: 3.79612
Sterimol/B4: 5.40685	Sterimol/L: 20.3484

Surface and Volume Properties
Accessible surface: 598.167	Positive charged surface: 337.389	Negative charged surface: 260.778	Volume: 297.375
Hydrophobic surface: 483.118	Hydrophilic surface: 115.049

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.