MMsINC Database Search


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MMsINC code: MMs02767720

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1)\C=C(\C(=O)N)/C#N

InChI:

InChI=1/C17H13ClN2O2/c18-15-5-1-13(2-6-15)11-22-16-7-3-12(4-8-16)9-14(10-19)17(20)21/h1-9H,11H2,(H2,20,21)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3275 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.08235	SlogP: 3.57768	Reactive groups: 1

Topological Properties
Globularity: 0.0386173	Sterimol/B1: 2.51242	Sterimol/B2: 3.49835	Sterimol/B3: 4.53715
Sterimol/B4: 5.19027	Sterimol/L: 19.4044

Surface and Volume Properties
Accessible surface: 557.625	Positive charged surface: 270.17	Negative charged surface: 287.455	Volume: 288.5
Hydrophobic surface: 389.362	Hydrophilic surface: 168.263

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.