MMsINC Database Search


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MMsINC code: MMs00491329

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1OC)C(=O)N\N=C\c1cc(OC)c(O)cc1

InChI:

InChI=1/C17H18N2O5/c1-22-14-7-5-12(9-16(14)24-3)17(21)19-18-10-11-4-6-13(20)15(8-11)23-2/h4-10,20H,1-3H3,(H,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.066 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -3.32734	SlogP: 2.1819	Reactive groups: 0

Topological Properties
Globularity: 0.00510545	Sterimol/B1: 1.969	Sterimol/B2: 2.37436	Sterimol/B3: 2.46578
Sterimol/B4: 7.58871	Sterimol/L: 18.2447

Surface and Volume Properties
Accessible surface: 612.853	Positive charged surface: 449.298	Negative charged surface: 163.555	Volume: 308.875
Hydrophobic surface: 460.239	Hydrophilic surface: 152.614

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.