MMsINC Database Search


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MMsINC code: MMs02207884

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)/C(=N\Nc1ccccc1C(O)=O)/C

InChI:

InChI=1/C18H20N2O5/c1-11(19-20-14-8-6-5-7-13(14)18(21)22)12-9-15(23-2)17(25-4)16(10-12)24-3/h5-10,20H,1-4H3,(H,21,22)/b19-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.554 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -3.43361	SlogP: 3.2467	Reactive groups: 0

Topological Properties
Globularity: 0.0154327	Sterimol/B1: 2.63208	Sterimol/B2: 2.76299	Sterimol/B3: 2.82035
Sterimol/B4: 8.6055	Sterimol/L: 16.6577

Surface and Volume Properties
Accessible surface: 603.508	Positive charged surface: 442.294	Negative charged surface: 161.213	Volume: 325.5
Hydrophobic surface: 485.231	Hydrophilic surface: 118.277

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02207885
NANOSIN-ZINC04587180