MMsINC Database Search


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MMsINC code: MMs02718352

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₅

SMILES:

Clc1cc(NC(Oc2ccc(NC(OC)=O)cc2)=O)c(OC)cc1

InChI:

InChI=1/C16H15ClN2O5/c1-22-14-8-3-10(17)9-13(14)19-16(21)24-12-6-4-11(5-7-12)18-15(20)23-2/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8115 kcal/mol

Physical Properties
Molecular Weight: 350.758 g/mol	logS: -4.4597	SlogP: 4.1378	Reactive groups: 0

Topological Properties
Globularity: 0.0640075	Sterimol/B1: 2.52065	Sterimol/B2: 3.79739	Sterimol/B3: 4.74268
Sterimol/B4: 8.20373	Sterimol/L: 18.7185

Surface and Volume Properties
Accessible surface: 599.886	Positive charged surface: 378.43	Negative charged surface: 221.456	Volume: 303.375
Hydrophobic surface: 479.644	Hydrophilic surface: 120.242

Pharmacophoric Properties
Hydrogen bond donors: 2	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.