MMsINC Database Search


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MMsINC code: MMs01375884

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₂

SMILES:

Clc1cc2nccc(Oc3ccc(NC(=O)C)cc3)c2cc1

InChI:

InChI=1/C17H13ClN2O2/c1-11(21)20-13-3-5-14(6-4-13)22-17-8-9-19-16-10-12(18)2-7-15(16)17/h2-10H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3981 kcal/mol

Physical Properties
Molecular Weight: 312.756 g/mol	logS: -4.69987	SlogP: 4.6389	Reactive groups: 0

Topological Properties
Globularity: 0.0509358	Sterimol/B1: 2.847	Sterimol/B2: 4.27446	Sterimol/B3: 4.47947
Sterimol/B4: 4.50315	Sterimol/L: 18.3301

Surface and Volume Properties
Accessible surface: 543.599	Positive charged surface: 294.045	Negative charged surface: 244.064	Volume: 284.375
Hydrophobic surface: 471.175	Hydrophilic surface: 72.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.