MMsINC Database Search


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MMsINC code: MMs00632479

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

O(CC)c1ccc(cc1)CNc1ccc(O)cc1

InChI:

InChI=1/C15H17NO2/c1-2-18-15-9-3-12(4-10-15)11-16-13-5-7-14(17)8-6-13/h3-10,16-17H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4382 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -2.96488	SlogP: 3.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0477505	Sterimol/B1: 3.04517	Sterimol/B2: 3.36877	Sterimol/B3: 3.68689
Sterimol/B4: 3.95372	Sterimol/L: 17.787

Surface and Volume Properties
Accessible surface: 511.951	Positive charged surface: 330.165	Negative charged surface: 181.786	Volume: 251.5
Hydrophobic surface: 410.777	Hydrophilic surface: 101.174

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: no related molecules available.