MMsINC Database Search


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MMsINC code: MMs00776633

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C(C(O\N=C(\N)/c1ccc(cc1)C)=O)C)c1ccc(OC)cc1

InChI:

InChI=1/C18H20N2O4/c1-12-4-6-14(7-5-12)17(19)20-24-18(21)13(2)23-16-10-8-15(22-3)9-11-16/h4-11,13H,1-3H3,(H2,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.509 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.85656	SlogP: 2.63462	Reactive groups: 0

Topological Properties
Globularity: 0.0220385	Sterimol/B1: 2.62606	Sterimol/B2: 2.67237	Sterimol/B3: 4.32755
Sterimol/B4: 5.69009	Sterimol/L: 21.3658

Surface and Volume Properties
Accessible surface: 613.587	Positive charged surface: 388.367	Negative charged surface: 225.22	Volume: 318.875
Hydrophobic surface: 477.634	Hydrophilic surface: 135.953

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.