MMsINC Database Search


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MMsINC code: MMs02301544

Type: Neutral
Formula: C₁₅H₁₃NO₂

SMILES:

O1C(c2ccccc2)C(=O)NC1c1ccccc1

InChI:

InChI=1/C15H13NO2/c17-14-13(11-7-3-1-4-8-11)18-15(16-14)12-9-5-2-6-10-12/h1-10,13,15H,(H,16,17)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2568 kcal/mol

Physical Properties
Molecular Weight: 239.274 g/mol	logS: -3.47112	SlogP: 2.7639	Reactive groups: 0

Topological Properties
Globularity: 0.0980636	Sterimol/B1: 2.93893	Sterimol/B2: 3.02784	Sterimol/B3: 4.25536
Sterimol/B4: 5.41496	Sterimol/L: 13.8561

Surface and Volume Properties
Accessible surface: 458.589	Positive charged surface: 247.38	Negative charged surface: 211.209	Volume: 234.5
Hydrophobic surface: 380.22	Hydrophilic surface: 78.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.