MMsINC Database Search


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MMsINC code: MMs01319457

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)Nc2cc(ccc2)C#N)=O)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-12-7-14(19)5-6-16(12)24-11-18(23)25-10-17(22)21-15-4-2-3-13(8-15)9-20/h2-8H,10-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4067 kcal/mol

Physical Properties
Molecular Weight: 358.781 g/mol	logS: -5.08555	SlogP: 3.0808	Reactive groups: 1

Topological Properties
Globularity: 0.0126526	Sterimol/B1: 1.97798	Sterimol/B2: 2.75562	Sterimol/B3: 3.20683
Sterimol/B4: 7.68749	Sterimol/L: 20.351

Surface and Volume Properties
Accessible surface: 634.913	Positive charged surface: 332.757	Negative charged surface: 302.156	Volume: 321.75
Hydrophobic surface: 464.45	Hydrophilic surface: 170.463

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.