MMsINC Database Search


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MMsINC code: MMs02937624

Type: Neutral
Formula: C₁₈H₁₅Cl₂N₃O₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1oc2cc(NC(=O)C)ccc2n1)C

InChI:

InChI=1/C18H15Cl2N3O4/c1-9(26-15-6-3-11(19)7-13(15)20)17(25)23-18-22-14-5-4-12(21-10(2)24)8-16(14)27-18/h3-9H,1-2H3,(H,21,24)(H,22,23,25)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5536 kcal/mol

Physical Properties
Molecular Weight: 408.241 g/mol	logS: -6.66868	SlogP: 4.499	Reactive groups: 0

Topological Properties
Globularity: 0.0259364	Sterimol/B1: 2.33105	Sterimol/B2: 2.4297	Sterimol/B3: 5.49887
Sterimol/B4: 6.33885	Sterimol/L: 21.8087

Surface and Volume Properties
Accessible surface: 653.919	Positive charged surface: 318.156	Negative charged surface: 335.763	Volume: 341.375
Hydrophobic surface: 489.49	Hydrophilic surface: 164.429

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.