MMsINC Database Search


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MMsINC code: MMs03039201

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)C(N)(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C15H15NO2/c1-15(16,14(17)18)13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,16H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7769 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.79923	SlogP: 2.9236	Reactive groups: 0

Topological Properties
Globularity: 0.0595592	Sterimol/B1: 2.38877	Sterimol/B2: 2.49828	Sterimol/B3: 4.74585
Sterimol/B4: 4.88775	Sterimol/L: 14.6357

Surface and Volume Properties
Accessible surface: 460.221	Positive charged surface: 243.465	Negative charged surface: 206.399	Volume: 240.75
Hydrophobic surface: 317.789	Hydrophilic surface: 142.432

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03039202
PUBCHEM-ZINC03677088