MMsINC Database Search


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MMsINC code: MMs01637986

Type: Neutral
Formula: C₁₉H₁₇FN₂O₆

SMILES:

Fc1ccc(cc1)\C=C\C(OC(C(=O)Nc1cc([N+](=O)[O-])ccc1OC)C)=O

InChI:

InChI=1/C19H17FN2O6/c1-12(28-18(23)10-5-13-3-6-14(20)7-4-13)19(24)21-16-11-15(22(25)26)8-9-17(16)27-2/h3-12H,1-2H3,(H,21,24)/b10-5+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.858 kcal/mol

Physical Properties
Molecular Weight: 388.351 g/mol	logS: -5.73166	SlogP: 3.3261	Reactive groups: 0

Topological Properties
Globularity: 0.0212887	Sterimol/B1: 2.30496	Sterimol/B2: 2.50505	Sterimol/B3: 3.7861
Sterimol/B4: 8.83289	Sterimol/L: 19.4998

Surface and Volume Properties
Accessible surface: 662.374	Positive charged surface: 338.937	Negative charged surface: 323.437	Volume: 338.875
Hydrophobic surface: 484.359	Hydrophilic surface: 178.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.