MMsINC Database Search


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MMsINC code: MMs01499060

Type: Neutral
Formula: C₁₈H₁₅FN₂O₈

SMILES:

Fc1cc(OCC(=O)Nc2cc(cc(c2)C(OC)=O)C(OC)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15FN2O8/c1-27-17(23)10-5-11(18(24)28-2)7-13(6-10)20-16(22)9-29-15-8-12(19)3-4-14(15)21(25)26/h3-8H,9H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.37 kcal/mol

Physical Properties
Molecular Weight: 406.322 g/mol	logS: -5.28036	SlogP: 2.3246	Reactive groups: 0

Topological Properties
Globularity: 0.0222058	Sterimol/B1: 2.00739	Sterimol/B2: 2.46856	Sterimol/B3: 3.97462
Sterimol/B4: 9.47701	Sterimol/L: 19.4102

Surface and Volume Properties
Accessible surface: 659.715	Positive charged surface: 395.949	Negative charged surface: 263.767	Volume: 338.375
Hydrophobic surface: 458.564	Hydrophilic surface: 201.151

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.