MMsINC Database Search


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MMsINC code: MMs00082043

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(c1ccc(NC(=O)C)cc1)c1ccccc1

InChI:

InChI=1/C14H13NO2/c1-11(16)15-12-7-9-14(10-8-12)17-13-5-3-2-4-6-13/h2-10H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1717 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.37704	SlogP: 3.4373	Reactive groups: 0

Topological Properties
Globularity: 0.0770187	Sterimol/B1: 2.92949	Sterimol/B2: 3.40873	Sterimol/B3: 4.36482
Sterimol/B4: 4.37593	Sterimol/L: 15.2219

Surface and Volume Properties
Accessible surface: 456.082	Positive charged surface: 265.638	Negative charged surface: 190.445	Volume: 222.75
Hydrophobic surface: 405.271	Hydrophilic surface: 50.811

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