MMsINC Database Search


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MMsINC code: MMs00804756

Type: Neutral
Formula: C₁₅H₁₀FNO₄

SMILES:

Fc1ccccc1\C=C\C(=O)c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C15H10FNO4/c16-13-4-2-1-3-10(13)5-7-14(18)12-9-11(17(20)21)6-8-15(12)19/h1-9,19H/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0314 kcal/mol

Physical Properties
Molecular Weight: 287.246 g/mol	logS: -4.68677	SlogP: 3.3356	Reactive groups: 1

Topological Properties
Globularity: 0.00152722	Sterimol/B1: 2.097	Sterimol/B2: 2.23657	Sterimol/B3: 3.57625
Sterimol/B4: 6.27525	Sterimol/L: 14.7301

Surface and Volume Properties
Accessible surface: 494.525	Positive charged surface: 202.013	Negative charged surface: 292.512	Volume: 248.375
Hydrophobic surface: 339.684	Hydrophilic surface: 154.841

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