MMsINC Database Search


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MMsINC code: MMs01243911

Type: Neutral
Formula: C₁₅H₁₁ClN₂O₂

SMILES:

Clc1cc(OCC(=O)Nc2ccc(cc2)C#N)ccc1

InChI:

InChI=1/C15H11ClN2O2/c16-12-2-1-3-14(8-12)20-10-15(19)18-13-6-4-11(9-17)5-7-13/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7499 kcal/mol

Physical Properties
Molecular Weight: 286.718 g/mol	logS: -4.51691	SlogP: 3.22918	Reactive groups: 0

Topological Properties
Globularity: 0.0126664	Sterimol/B1: 2.21383	Sterimol/B2: 2.68494	Sterimol/B3: 3.07447
Sterimol/B4: 5.89821	Sterimol/L: 18.2656

Surface and Volume Properties
Accessible surface: 530.361	Positive charged surface: 251.283	Negative charged surface: 279.078	Volume: 260
Hydrophobic surface: 398.472	Hydrophilic surface: 131.889

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