MMsINC Database Search


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MMsINC code: MMs03300947

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC(O\N=C(/N)\c1ccc(OC)cc1)=O)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.415 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -5.00327	SlogP: 2.55454	Reactive groups: 0

Topological Properties
Globularity: 0.00466753	Sterimol/B1: 2.26108	Sterimol/B2: 2.51236	Sterimol/B3: 2.51524
Sterimol/B4: 7.27093	Sterimol/L: 20.3543

Surface and Volume Properties
Accessible surface: 633.66	Positive charged surface: 413.639	Negative charged surface: 220.021	Volume: 319.5
Hydrophobic surface: 507.061	Hydrophilic surface: 126.599

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

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.