MMsINC Database Search


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MMsINC code: MMs01778714

Type: Neutral
Formula: C₂₂H₁₄FNO₅

SMILES:

Fc1ccc(cc1)COc1cc2O\C(=C\c3cc([N+](=O)[O-])ccc3)\C(=O)c2cc1

InChI:

InChI=1/C22H14FNO5/c23-16-6-4-14(5-7-16)13-28-18-8-9-19-20(12-18)29-21(22(19)25)11-15-2-1-3-17(10-15)24(26)27/h1-12H,13H2/b21-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.439 kcal/mol

Physical Properties
Molecular Weight: 391.354 g/mol	logS: -7.45198	SlogP: 5.1955	Reactive groups: 1

Topological Properties
Globularity: 0.0271807	Sterimol/B1: 2.54921	Sterimol/B2: 2.99978	Sterimol/B3: 4.02125
Sterimol/B4: 5.5553	Sterimol/L: 22.2488

Surface and Volume Properties
Accessible surface: 636.289	Positive charged surface: 302.697	Negative charged surface: 333.592	Volume: 342.625
Hydrophobic surface: 521.775	Hydrophilic surface: 114.514

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.