MMsINC Database Search


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MMsINC code: MMs01779031

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O=C1N2C(CC1)c1[nH]c3c(c1CC2C(OC)=O)cccc3

InChI:

InChI=1/C16H16N2O3/c1-21-16(20)13-8-10-9-4-2-3-5-11(9)17-15(10)12-6-7-14(19)18(12)13/h2-5,12-13,17H,6-8H2,1H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7235 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.69241	SlogP: 2.02457	Reactive groups: 0

Topological Properties
Globularity: 0.198686	Sterimol/B1: 2.24897	Sterimol/B2: 2.4802	Sterimol/B3: 5.11149
Sterimol/B4: 8.8321	Sterimol/L: 12.8393

Surface and Volume Properties
Accessible surface: 499.477	Positive charged surface: 339.878	Negative charged surface: 154.894	Volume: 266.125
Hydrophobic surface: 407.975	Hydrophilic surface: 91.502

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.