MMsINC Database Search


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MMsINC code: MMs01477421

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1cc(ccc1OC)CNC(=O)COC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H18N2O7/c1-25-15-8-7-12(9-16(15)26-2)10-19-17(21)11-27-18(22)13-5-3-4-6-14(13)20(23)24/h3-9H,10-11H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.72 kcal/mol

Physical Properties
Molecular Weight: 374.349 g/mol	logS: -4.59807	SlogP: 2.3516	Reactive groups: 0

Topological Properties
Globularity: 0.032895	Sterimol/B1: 2.8952	Sterimol/B2: 3.33181	Sterimol/B3: 4.09895
Sterimol/B4: 7.23911	Sterimol/L: 20.3652

Surface and Volume Properties
Accessible surface: 657.458	Positive charged surface: 418.482	Negative charged surface: 238.976	Volume: 331.625
Hydrophobic surface: 485.848	Hydrophilic surface: 171.61

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.