MMsINC Database Search


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MMsINC code: MMs01549136

Type: Neutral
Formula: C₁₈H₁₇FN₂O₇

SMILES:

Fc1ccc(NC(=O)C(OC(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])C)cc1

InChI:

InChI=1/C18H17FN2O7/c1-10(17(22)20-12-6-4-11(19)5-7-12)28-18(23)13-8-15(26-2)16(27-3)9-14(13)21(24)25/h4-10H,1-3H3,(H,20,22)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.741 kcal/mol

Physical Properties
Molecular Weight: 392.339 g/mol	logS: -5.27622	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.0215621	Sterimol/B1: 2.54111	Sterimol/B2: 2.73141	Sterimol/B3: 3.7822
Sterimol/B4: 8.87321	Sterimol/L: 18.9613

Surface and Volume Properties
Accessible surface: 632.099	Positive charged surface: 376.246	Negative charged surface: 255.853	Volume: 334.125
Hydrophobic surface: 470.681	Hydrophilic surface: 161.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.