MMsINC Database Search


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MMsINC code: MMs02349077

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

O(C)c1ccc(cc1)C(O)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C16H15NO2/c1-19-13-8-6-11(7-9-13)16(18)15-10-12-4-2-3-5-14(12)17-15/h2-10,16-18H,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.7631 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -3.417	SlogP: 3.3537	Reactive groups: 0

Topological Properties
Globularity: 0.140475	Sterimol/B1: 2.31832	Sterimol/B2: 2.67078	Sterimol/B3: 5.31738
Sterimol/B4: 5.83766	Sterimol/L: 14.7928

Surface and Volume Properties
Accessible surface: 489.127	Positive charged surface: 298.092	Negative charged surface: 185.824	Volume: 252.25
Hydrophobic surface: 418.451	Hydrophilic surface: 70.676

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.