MMsINC Database Search


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MMsINC code: MMs03233279

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H16N2O3/c1-20-13-8-7-10(9-14(13)21-2)15(19)16-17-11-5-3-4-6-12(11)18-16/h3-9,15,19H,1-2H3,(H,17,18)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3937 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.27608	SlogP: 2.7573	Reactive groups: 0

Topological Properties
Globularity: 0.145516	Sterimol/B1: 2.1477	Sterimol/B2: 2.45034	Sterimol/B3: 5.87663
Sterimol/B4: 7.38232	Sterimol/L: 14.934

Surface and Volume Properties
Accessible surface: 531.663	Positive charged surface: 370.998	Negative charged surface: 160.665	Volume: 268.625
Hydrophobic surface: 435.404	Hydrophilic surface: 96.259

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.