MMsINC Database Search


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MMsINC code: MMs01334252

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃O₅

SMILES:

Clc1cc(Cl)cnc1NC(=O)COC(=O)CNC(=O)c1ccc(OCC)cc1

InChI:

InChI=1/C18H17Cl2N3O5/c1-2-27-13-5-3-11(4-6-13)18(26)22-9-16(25)28-10-15(24)23-17-14(20)7-12(19)8-21-17/h3-8H,2,9-10H2,1H3,(H,22,26)(H,21,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.822 kcal/mol

Physical Properties
Molecular Weight: 426.256 g/mol	logS: -4.8349	SlogP: 2.6988	Reactive groups: 1

Topological Properties
Globularity: 0.00354092	Sterimol/B1: 2.3756	Sterimol/B2: 2.37683	Sterimol/B3: 3.53498
Sterimol/B4: 6.62363	Sterimol/L: 24.4879

Surface and Volume Properties
Accessible surface: 703.774	Positive charged surface: 382.586	Negative charged surface: 321.187	Volume: 361.625
Hydrophobic surface: 528.321	Hydrophilic surface: 175.453

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.