MMsINC Database Search


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MMsINC code: MMs00545817

Type: Neutral
Formula: C₁₇H₁₇FN₂O₇

SMILES:

Fc1ccc(Oc2cc(NC3OCC(O)C(O)C3O)cc([N+](=O)[O-])c2)cc1

InChI:

InChI=1/C17H17FN2O7/c18-9-1-3-12(4-2-9)27-13-6-10(5-11(7-13)20(24)25)19-17-16(23)15(22)14(21)8-26-17/h1-7,14-17,19,21-23H,8H2/t14-,15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.398 kcal/mol

Physical Properties
Molecular Weight: 380.328 g/mol	logS: -3.61385	SlogP: 1.3771	Reactive groups: 0

Topological Properties
Globularity: 0.10436	Sterimol/B1: 3.63094	Sterimol/B2: 4.01462	Sterimol/B3: 4.47342
Sterimol/B4: 7.04151	Sterimol/L: 16.1424

Surface and Volume Properties
Accessible surface: 595.195	Positive charged surface: 322.525	Negative charged surface: 272.671	Volume: 316.25
Hydrophobic surface: 365.309	Hydrophilic surface: 229.886

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

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.