MMsINC Database Search


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MMsINC code: MMs01046599

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O1c2c(N(CC1C)C(=O)Nc1cc(OC)c(OC)cc1)cccc2

InChI:

InChI=1/C18H20N2O4/c1-12-11-20(14-6-4-5-7-15(14)24-12)18(21)19-13-8-9-16(22-2)17(10-13)23-3/h4-10,12H,11H2,1-3H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.362 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.77325	SlogP: 3.5232	Reactive groups: 0

Topological Properties
Globularity: 0.0250236	Sterimol/B1: 2.22004	Sterimol/B2: 2.87188	Sterimol/B3: 3.38283
Sterimol/B4: 8.86365	Sterimol/L: 16.3168

Surface and Volume Properties
Accessible surface: 582.536	Positive charged surface: 422.368	Negative charged surface: 160.168	Volume: 310.5
Hydrophobic surface: 506.621	Hydrophilic surface: 75.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.