MMsINC Database Search


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MMsINC code: MMs03377680

Type: Neutral
Formula: C₁₄H₁₅NO

SMILES:

OCc1cc(ccc1)-c1ccccc1CN

InChI:

InChI=1/C14H15NO/c15-9-13-5-1-2-7-14(13)12-6-3-4-11(8-12)10-16/h1-8,16H,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1437 kcal/mol

Physical Properties
Molecular Weight: 213.28 g/mol	logS: -3.2472	SlogP: 2.8374	Reactive groups: 0

Topological Properties
Globularity: 0.14538	Sterimol/B1: 3.38535	Sterimol/B2: 3.57505	Sterimol/B3: 3.71666
Sterimol/B4: 5.66428	Sterimol/L: 12.5243

Surface and Volume Properties
Accessible surface: 443.61	Positive charged surface: 297.062	Negative charged surface: 143.657	Volume: 221.5
Hydrophobic surface: 317.988	Hydrophilic surface: 125.622

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03377681
PUBCHEM-ZINC05764202