MMsINC Database Search


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MMsINC code: MMs01557141

Type: Neutral
Formula: C₁₈H₁₈N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(OCC(=O)NCc1cc(OC)ccc1)=O

InChI:

InChI=1/C18H18N2O7/c1-25-14-5-3-4-12(8-14)10-19-17(21)11-27-18(22)13-6-7-16(26-2)15(9-13)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)=101.892 kcal/mol

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

Topological Properties
Globularity: 0.0296125	Sterimol/B1: 2.43779	Sterimol/B2: 4.41551	Sterimol/B3: 4.74323
Sterimol/B4: 5.70514	Sterimol/L: 21.2563

Surface and Volume Properties
Accessible surface: 656.536	Positive charged surface: 414.663	Negative charged surface: 241.873	Volume: 331.75
Hydrophobic surface: 471.021	Hydrophilic surface: 185.515

Pharmacophoric Properties
Hydrogen bond donors: 1	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.