MMsINC Database Search


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MMsINC code: MMs00776630

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N/OC(=O)c1ccc(cc1C)C)/N

InChI:

InChI=1/C18H20N2O4/c1-11-5-7-14(12(2)9-11)18(21)24-20-17(19)13-6-8-15(22-3)16(10-13)23-4/h5-10H,1-4H3,(H2,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.991 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.97683	SlogP: 2.79794	Reactive groups: 0

Topological Properties
Globularity: 0.00641943	Sterimol/B1: 2.43726	Sterimol/B2: 2.51147	Sterimol/B3: 4.09173
Sterimol/B4: 5.64102	Sterimol/L: 18.766

Surface and Volume Properties
Accessible surface: 602.608	Positive charged surface: 417.323	Negative charged surface: 185.285	Volume: 318
Hydrophobic surface: 495.913	Hydrophilic surface: 106.695

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.