MMsINC Database Search


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MMsINC code: MMs01116237

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1ccc(cc1)/C(=C\c1ccc(OCC(=O)N)cc1)/C#N

InChI:

InChI=1/C17H13ClN2O2/c18-15-5-3-13(4-6-15)14(10-19)9-12-1-7-16(8-2-12)22-11-17(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)=92.0503 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -5.08235	SlogP: 3.26828	Reactive groups: 0

Topological Properties
Globularity: 0.10083	Sterimol/B1: 2.37613	Sterimol/B2: 3.73251	Sterimol/B3: 3.87281
Sterimol/B4: 9.24527	Sterimol/L: 15.8013

Surface and Volume Properties
Accessible surface: 550.247	Positive charged surface: 281.086	Negative charged surface: 269.16	Volume: 286.75
Hydrophobic surface: 353.004	Hydrophilic surface: 197.243

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.