MMsINC Database Search


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MMsINC code: MMs01323590

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₄

SMILES:

Clc1cc(C)c(OCC(OCC(=O)Nc2ccccc2C#N)=O)cc1

InChI:

InChI=1/C18H15ClN2O4/c1-12-8-14(19)6-7-16(12)24-11-18(23)25-10-17(22)21-15-5-3-2-4-13(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)=96.1597 kcal/mol

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

Topological Properties
Globularity: 0.00947769	Sterimol/B1: 2.55948	Sterimol/B2: 3.04572	Sterimol/B3: 3.34109
Sterimol/B4: 6.75813	Sterimol/L: 20.3889

Surface and Volume Properties
Accessible surface: 626.99	Positive charged surface: 327.388	Negative charged surface: 299.602	Volume: 322.75
Hydrophobic surface: 471.434	Hydrophilic surface: 155.556

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.