MMsINC Database Search


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MMsINC code: MMs01424418

Type: Neutral
Formula: C₁₈H₁₈ClN₃O₅

SMILES:

Clc1cc(OC)c(NC(=O)COC(=O)c2ccc(NC(=O)N)cc2)cc1C

InChI:

InChI=1/C18H18ClN3O5/c1-10-7-14(15(26-2)8-13(10)19)22-16(23)9-27-17(24)11-3-5-12(6-4-11)21-18(20)25/h3-8H,9H2,1-2H3,(H,22,23)(H3,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5986 kcal/mol

Physical Properties
Molecular Weight: 391.811 g/mol	logS: -4.85748	SlogP: 2.94312	Reactive groups: 0

Topological Properties
Globularity: 0.0129357	Sterimol/B1: 2.05318	Sterimol/B2: 2.53394	Sterimol/B3: 3.53455
Sterimol/B4: 8.48713	Sterimol/L: 20.6388

Surface and Volume Properties
Accessible surface: 657.864	Positive charged surface: 408.518	Negative charged surface: 249.345	Volume: 342.375
Hydrophobic surface: 444.892	Hydrophilic surface: 212.972

Pharmacophoric Properties
Hydrogen bond donors: 3	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.