MMsINC Database Search


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MMsINC code: MMs03377530

Type: Neutral
Formula: C₁₅H₁₅NO₂

SMILES:

OC(=O)Cc1ccccc1-c1ccc(cc1)CN

InChI:

InChI=1/C15H15NO2/c16-10-11-5-7-12(8-6-11)14-4-2-1-3-13(14)9-15(17)18/h1-8H,9-10,16H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1564 kcal/mol

Physical Properties
Molecular Weight: 241.29 g/mol	logS: -3.50705	SlogP: 2.70577	Reactive groups: 0

Topological Properties
Globularity: 0.109448	Sterimol/B1: 3.34681	Sterimol/B2: 3.53105	Sterimol/B3: 3.72614
Sterimol/B4: 6.56618	Sterimol/L: 13.9649

Surface and Volume Properties
Accessible surface: 469.398	Positive charged surface: 300.003	Negative charged surface: 168.005	Volume: 241.375
Hydrophobic surface: 310.822	Hydrophilic surface: 158.576

Pharmacophoric Properties
Hydrogen bond donors: 3	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.