MMsINC Database Search


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MMsINC code: MMs02277969

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(C)c1ccc2c([nH]c3cc(O)c(cc23)C)c1CC=C(C)C

InChI:

InChI=1/C19H21NO2/c1-11(2)5-6-14-18(22-4)8-7-13-15-9-12(3)17(21)10-16(15)20-19(13)14/h5,7-10,20-21H,6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6806 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -5.18932	SlogP: 4.85239	Reactive groups: 0

Topological Properties
Globularity: 0.0563081	Sterimol/B1: 3.36383	Sterimol/B2: 3.74709	Sterimol/B3: 4.91098
Sterimol/B4: 5.19431	Sterimol/L: 15.5853

Surface and Volume Properties
Accessible surface: 558.806	Positive charged surface: 372.906	Negative charged surface: 174.209	Volume: 304.875
Hydrophobic surface: 488.909	Hydrophilic surface: 69.897

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.