MMsINC Database Search


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MMsINC code: MMs01002805

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1c2c(OC(C)C1C(=O)Nc1nccc(c1)C)cccc2

InChI:

InChI=1/C16H16N2O3/c1-10-7-8-17-14(9-10)18-16(19)15-11(2)20-12-5-3-4-6-13(12)21-15/h3-9,11,15H,1-2H3,(H,17,18,19)/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8007 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -3.48516	SlogP: 2.55702	Reactive groups: 0

Topological Properties
Globularity: 0.0235911	Sterimol/B1: 2.19099	Sterimol/B2: 2.5933	Sterimol/B3: 3.41656
Sterimol/B4: 7.03857	Sterimol/L: 16.3039

Surface and Volume Properties
Accessible surface: 518.222	Positive charged surface: 328.35	Negative charged surface: 189.872	Volume: 268.375
Hydrophobic surface: 426.753	Hydrophilic surface: 91.469

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.