MMsINC Database Search


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MMsINC code: MMs01557164

Type: Neutral
Formula: C₁₇H₁₅FN₂O₆

SMILES:

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

InChI:

InChI=1/C17H15FN2O6/c1-10(16(21)19-13-6-4-12(18)5-7-13)26-17(22)11-3-8-15(25-2)14(9-11)20(23)24/h3-10H,1-2H3,(H,19,21)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.328 kcal/mol

Physical Properties
Molecular Weight: 362.313 g/mol	logS: -5.22584	SlogP: 2.9265	Reactive groups: 0

Topological Properties
Globularity: 0.0337838	Sterimol/B1: 2.20157	Sterimol/B2: 2.35994	Sterimol/B3: 4.79601
Sterimol/B4: 6.95478	Sterimol/L: 18.3288

Surface and Volume Properties
Accessible surface: 612.718	Positive charged surface: 327.856	Negative charged surface: 284.862	Volume: 309.25
Hydrophobic surface: 442.359	Hydrophilic surface: 170.359

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.