MMsINC Database Search


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MMsINC code: MMs01259644

Type: Neutral
Formula: C₁₉H₁₅ClN₂O₅

SMILES:

Clc1ccc(cc1)C(=O)NNC(=O)COC(=O)c1oc2c(cccc2)c1C

InChI:

InChI=1/C19H15ClN2O5/c1-11-14-4-2-3-5-15(14)27-17(11)19(25)26-10-16(23)21-22-18(24)12-6-8-13(20)9-7-12/h2-9H,10H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0475 kcal/mol

Physical Properties
Molecular Weight: 386.791 g/mol	logS: -6.48458	SlogP: 3.01262	Reactive groups: 0

Topological Properties
Globularity: 0.00233769	Sterimol/B1: 2.06566	Sterimol/B2: 2.37928	Sterimol/B3: 2.51156
Sterimol/B4: 7.59985	Sterimol/L: 22.0596

Surface and Volume Properties
Accessible surface: 658.834	Positive charged surface: 328.301	Negative charged surface: 324.605	Volume: 338
Hydrophobic surface: 504.526	Hydrophilic surface: 154.308

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.