MMsINC Database Search


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MMsINC code: MMs01410333

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₆

SMILES:

Clc1cc(ccc1)C(OCC(=O)NC(=O)Nc1cc2OCCOc2cc1)=O

InChI:

InChI=1/C18H15ClN2O6/c19-12-3-1-2-11(8-12)17(23)27-10-16(22)21-18(24)20-13-4-5-14-15(9-13)26-7-6-25-14/h1-5,8-9H,6-7,10H2,(H2,20,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.807 kcal/mol

Physical Properties
Molecular Weight: 390.779 g/mol	logS: -4.97546	SlogP: 2.6163	Reactive groups: 0

Topological Properties
Globularity: 0.0135426	Sterimol/B1: 3.2976	Sterimol/B2: 3.31546	Sterimol/B3: 4.07562
Sterimol/B4: 5.70028	Sterimol/L: 21.4071

Surface and Volume Properties
Accessible surface: 645.429	Positive charged surface: 376.454	Negative charged surface: 268.975	Volume: 330.375
Hydrophobic surface: 488.866	Hydrophilic surface: 156.563

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.