MMsINC Database Search


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MMsINC code: MMs02709778

Type: Neutral
Formula: C₁₇H₁₈N₂O₅

SMILES:

O(C)c1cccc(\C=N\NC(=O)c2cc(OC)cc(OC)c2)c1O

InChI:

InChI=1/C17H18N2O5/c1-22-13-7-12(8-14(9-13)23-2)17(21)19-18-10-11-5-4-6-15(24-3)16(11)20/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)=124.988 kcal/mol

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

Topological Properties
Globularity: 0.00483237	Sterimol/B1: 2.36984	Sterimol/B2: 2.44913	Sterimol/B3: 2.77095
Sterimol/B4: 6.74677	Sterimol/L: 18.2705

Surface and Volume Properties
Accessible surface: 607.052	Positive charged surface: 449.604	Negative charged surface: 157.448	Volume: 308.25
Hydrophobic surface: 474.87	Hydrophilic surface: 132.182

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.