MMsINC Database Search


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MMsINC code: MMs00816727

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(C)c1cc(ccc1OC)/C(=N/OC(=O)c1ccc(cc1)C)/N

InChI:

InChI=1/C17H18N2O4/c1-11-4-6-12(7-5-11)17(20)23-19-16(18)13-8-9-14(21-2)15(10-13)22-3/h4-10H,1-3H3,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.546 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -4.50291	SlogP: 2.48952	Reactive groups: 0

Topological Properties
Globularity: 0.00478093	Sterimol/B1: 2.37723	Sterimol/B2: 2.51231	Sterimol/B3: 4.76722
Sterimol/B4: 4.77879	Sterimol/L: 18.8779

Surface and Volume Properties
Accessible surface: 585.203	Positive charged surface: 390.987	Negative charged surface: 194.216	Volume: 299.5
Hydrophobic surface: 467.68	Hydrophilic surface: 117.523

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.