MMsINC Database Search


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MMsINC code: MMs00545814

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)=141.124 kcal/mol

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

Topological Properties
Globularity: 0.124771	Sterimol/B1: 3.35213	Sterimol/B2: 4.48795	Sterimol/B3: 4.83885
Sterimol/B4: 8.2768	Sterimol/L: 13.7814

Surface and Volume Properties
Accessible surface: 597.08	Positive charged surface: 330.588	Negative charged surface: 266.492	Volume: 315
Hydrophobic surface: 378.181	Hydrophilic surface: 218.899

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.