MMsINC Database Search


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MMsINC code: MMs00787187

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)C(O\N=C(/N)\c1ccccc1)=O

InChI:

InChI=1/C17H18N2O5/c1-21-13-9-12(10-14(22-2)15(13)23-3)17(20)24-19-16(18)11-7-5-4-6-8-11/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)=138.641 kcal/mol

Physical Properties
Molecular Weight: 330.34 g/mol	logS: -4.07937	SlogP: 2.1897	Reactive groups: 0

Topological Properties
Globularity: 0.012181	Sterimol/B1: 2.13422	Sterimol/B2: 2.4413	Sterimol/B3: 3.13973
Sterimol/B4: 9.39041	Sterimol/L: 18.2109

Surface and Volume Properties
Accessible surface: 600.116	Positive charged surface: 424.559	Negative charged surface: 175.557	Volume: 306.75
Hydrophobic surface: 481.065	Hydrophilic surface: 119.051

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.