MMsINC Database Search


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MMsINC code: MMs03830830

Type: Neutral
Formula: C₁₈H₁₈Cl₂N₂O₃

SMILES:

Clc1cc(Cl)ccc1OCC(=O)N\N=C(/CC)\c1ccc(OC)cc1

InChI:

InChI=1/C18H18Cl2N2O3/c1-3-16(12-4-7-14(24-2)8-5-12)21-22-18(23)11-25-17-9-6-13(19)10-15(17)20/h4-10H,3,11H2,1-2H3,(H,22,23)/b21-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.771 kcal/mol

Physical Properties
Molecular Weight: 381.259 g/mol	logS: -5.64186	SlogP: 4.3113	Reactive groups: 0

Topological Properties
Globularity: 0.029417	Sterimol/B1: 2.23552	Sterimol/B2: 2.49271	Sterimol/B3: 3.74248
Sterimol/B4: 10.03	Sterimol/L: 17.5251

Surface and Volume Properties
Accessible surface: 650.855	Positive charged surface: 343.103	Negative charged surface: 307.752	Volume: 338.875
Hydrophobic surface: 559.272	Hydrophilic surface: 91.583

Pharmacophoric Properties
Hydrogen bond donors: 1	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.