MMsINC Database Search


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MMsINC code: MMs02207866

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(C)c1cc(OC)cc(OC)c1/C(=N\Nc1ccc(cc1)C(O)=O)/C

InChI:

InChI=1/C18H20N2O5/c1-11(19-20-13-7-5-12(6-8-13)18(21)22)17-15(24-3)9-14(23-2)10-16(17)25-4/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)=120.155 kcal/mol

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

Topological Properties
Globularity: 0.15006	Sterimol/B1: 2.09314	Sterimol/B2: 5.29424	Sterimol/B3: 6.2779
Sterimol/B4: 7.16917	Sterimol/L: 17.9009

Surface and Volume Properties
Accessible surface: 628.35	Positive charged surface: 458.742	Negative charged surface: 169.608	Volume: 325.125
Hydrophobic surface: 504.638	Hydrophilic surface: 123.712

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

MMs02207867
NANOSIN-ZINC04587144