MMsINC Database Search


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MMsINC code: MMs00624655

Type: Neutral
Formula: C₁₇H₁₀FNO₄

SMILES:

Fc1ccc(cc1)C=1OC(=O)/C(/C=1)=C/c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H10FNO4/c18-14-7-5-11(6-8-14)16-10-13(17(20)23-16)9-12-3-1-2-4-15(12)19(21)22/h1-10H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.611 kcal/mol

Physical Properties
Molecular Weight: 311.268 g/mol	logS: -6.17555	SlogP: 3.7152	Reactive groups: 0

Topological Properties
Globularity: 0.0355752	Sterimol/B1: 2.16138	Sterimol/B2: 2.54225	Sterimol/B3: 4.28656
Sterimol/B4: 7.68598	Sterimol/L: 15.2949

Surface and Volume Properties
Accessible surface: 512.93	Positive charged surface: 219.718	Negative charged surface: 293.212	Volume: 268.25
Hydrophobic surface: 374.114	Hydrophilic surface: 138.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.