MMsINC Database Search


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MMsINC code: MMs01484273

Type: Neutral
Formula: C₁₆H₁₄FNO₅

SMILES:

Fc1cc(ccc1OC)COC(=O)c1cc(C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H14FNO5/c1-10-7-12(4-5-14(10)18(20)21)16(19)23-9-11-3-6-15(22-2)13(17)8-11/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0528 kcal/mol

Physical Properties
Molecular Weight: 319.288 g/mol	logS: -4.83057	SlogP: 3.67432	Reactive groups: 0

Topological Properties
Globularity: 0.0462069	Sterimol/B1: 3.16049	Sterimol/B2: 3.62882	Sterimol/B3: 4.58161
Sterimol/B4: 5.54968	Sterimol/L: 17.5665

Surface and Volume Properties
Accessible surface: 554.131	Positive charged surface: 301.069	Negative charged surface: 253.062	Volume: 279.375
Hydrophobic surface: 430.075	Hydrophilic surface: 124.056

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.