MMsINC Database Search


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MMsINC code: MMs02715070

Type: Neutral
Formula: C₁₇H₁₆Cl₂N₂O₄

SMILES:

Clc1cc(Cl)cc(C2C(C(OCC)=O)=C(OC(N)=C2C#N)C)c1OC

InChI:

InChI=1/C17H16Cl2N2O4/c1-4-24-17(22)13-8(2)25-16(21)11(7-20)14(13)10-5-9(18)6-12(19)15(10)23-3/h5-6,14H,4,21H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1668 kcal/mol

Physical Properties
Molecular Weight: 383.231 g/mol	logS: -5.33269	SlogP: 3.64678	Reactive groups: 0

Topological Properties
Globularity: 0.352078	Sterimol/B1: 4.56883	Sterimol/B2: 5.39502	Sterimol/B3: 5.57941
Sterimol/B4: 7.96434	Sterimol/L: 13.162

Surface and Volume Properties
Accessible surface: 586.475	Positive charged surface: 296.382	Negative charged surface: 290.093	Volume: 330.25
Hydrophobic surface: 414.725	Hydrophilic surface: 171.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.