MMsINC Database Search


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MMsINC code: MMs01332270

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O₅

SMILES:

Clc1cc(NC(=O)COC(=O)CNC(=O)c2ccccc2OCC)cc(Cl)c1

InChI:

InChI=1/C19H18Cl2N2O5/c1-2-27-16-6-4-3-5-15(16)19(26)22-10-18(25)28-11-17(24)23-14-8-12(20)7-13(21)9-14/h3-9H,2,10-11H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1999 kcal/mol

Physical Properties
Molecular Weight: 425.268 g/mol	logS: -5.78178	SlogP: 3.3038	Reactive groups: 1

Topological Properties
Globularity: 0.00900881	Sterimol/B1: 2.19423	Sterimol/B2: 3.26685	Sterimol/B3: 3.43987
Sterimol/B4: 8.74684	Sterimol/L: 21.6341

Surface and Volume Properties
Accessible surface: 717.136	Positive charged surface: 377.231	Negative charged surface: 339.905	Volume: 364.25
Hydrophobic surface: 559.905	Hydrophilic surface: 157.231

Pharmacophoric Properties
Hydrogen bond donors: 2	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.