MMsINC Database Search


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MMsINC code: MMs03532277

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

o1cccc1C(N1CCCC1C(O)=O)c1ccncc1C

InChI:

InChI=1/C16H18N2O3/c1-11-10-17-7-6-12(11)15(14-5-3-9-21-14)18-8-2-4-13(18)16(19)20/h3,5-7,9-10,13,15H,2,4,8H2,1H3,(H,19,20)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.453 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.22635	SlogP: 2.71692	Reactive groups: 0

Topological Properties
Globularity: 0.3118	Sterimol/B1: 2.41041	Sterimol/B2: 5.15996	Sterimol/B3: 5.60741
Sterimol/B4: 6.1897	Sterimol/L: 11.7606

Surface and Volume Properties
Accessible surface: 474.343	Positive charged surface: 330.341	Negative charged surface: 144.002	Volume: 270
Hydrophobic surface: 395.786	Hydrophilic surface: 78.557

Pharmacophoric Properties
Hydrogen bond donors: 2	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.