MMsINC Database Search


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MMsINC code: MMs00630807

Type: Neutral
Formula: C₁₄H₁₅NO₂

SMILES:

O(C)c1ccccc1CNc1ccc(O)cc1

InChI:

InChI=1/C14H15NO2/c1-17-14-5-3-2-4-11(14)10-15-12-6-8-13(16)9-7-12/h2-9,15-16H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.32 kcal/mol

Physical Properties
Molecular Weight: 229.279 g/mol	logS: -2.63767	SlogP: 3.2793	Reactive groups: 0

Topological Properties
Globularity: 0.0878438	Sterimol/B1: 2.39225	Sterimol/B2: 3.1827	Sterimol/B3: 4.16749
Sterimol/B4: 7.28435	Sterimol/L: 14.7102

Surface and Volume Properties
Accessible surface: 479.008	Positive charged surface: 318.213	Negative charged surface: 160.796	Volume: 233.625
Hydrophobic surface: 406.135	Hydrophilic surface: 72.873

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.