MMsINC Database Search


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MMsINC code: MMs01591328

Type: Neutral
Formula: C₁₇H₁₄FNO₅

SMILES:

Fc1ccc(cc1)C(=O)\C=C\c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C17H14FNO5/c1-23-16-9-12(14(19(21)22)10-17(16)24-2)5-8-15(20)11-3-6-13(18)7-4-11/h3-10H,1-2H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.783 kcal/mol

Physical Properties
Molecular Weight: 331.299 g/mol	logS: -5.14948	SlogP: 3.6472	Reactive groups: 1

Topological Properties
Globularity: 0.0114909	Sterimol/B1: 2.41545	Sterimol/B2: 2.55576	Sterimol/B3: 3.08953
Sterimol/B4: 8.81198	Sterimol/L: 17.1117

Surface and Volume Properties
Accessible surface: 558.333	Positive charged surface: 304.432	Negative charged surface: 253.901	Volume: 291.5
Hydrophobic surface: 431.718	Hydrophilic surface: 126.615

Pharmacophoric Properties
Hydrogen bond donors: 0	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.