MMsINC Database Search


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MMsINC code: MMs02609069

Type: Neutral
Formula: C₁₄H₁₄N₂O₅

SMILES:

O(c1ccccc1C(OC)=O)c1nc(OC)cc(OC)n1

InChI:

InChI=1/C14H14N2O5/c1-18-11-8-12(19-2)16-14(15-11)21-10-7-5-4-6-9(10)13(17)20-3/h4-8H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.189 kcal/mol

Physical Properties
Molecular Weight: 290.275 g/mol	logS: -3.7772	SlogP: 2.0727	Reactive groups: 0

Topological Properties
Globularity: 0.320754	Sterimol/B1: 2.47061	Sterimol/B2: 2.8164	Sterimol/B3: 6.76387
Sterimol/B4: 7.6472	Sterimol/L: 13.6616

Surface and Volume Properties
Accessible surface: 520.214	Positive charged surface: 392.835	Negative charged surface: 127.379	Volume: 263.75
Hydrophobic surface: 446.567	Hydrophilic surface: 73.647

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.