MMsINC Database Search


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MMsINC code: MMs01673524

Type: Neutral
Formula: C₁₈H₂₀N₂O₆

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COc1ccc(cc1)CCOC

InChI:

InChI=1/C18H20N2O6/c1-24-10-9-13-3-6-15(7-4-13)26-12-18(21)19-16-11-14(20(22)23)5-8-17(16)25-2/h3-8,11H,9-10,12H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.137 kcal/mol

Physical Properties
Molecular Weight: 360.366 g/mol	logS: -4.44997	SlogP: 2.80977	Reactive groups: 0

Topological Properties
Globularity: 0.0232532	Sterimol/B1: 2.4324	Sterimol/B2: 4.40025	Sterimol/B3: 4.6418
Sterimol/B4: 6.88534	Sterimol/L: 20.5027

Surface and Volume Properties
Accessible surface: 655.372	Positive charged surface: 427.19	Negative charged surface: 228.182	Volume: 331.75
Hydrophobic surface: 504.813	Hydrophilic surface: 150.559

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.