MMsINC Database Search


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MMsINC code: MMs00793509

Type: Neutral
Formula: C₁₆H₁₄FNO₄

SMILES:

Fc1ccc(OCC(=O)Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C16H14FNO4/c17-11-1-4-13(5-2-11)22-10-16(19)18-12-3-6-14-15(9-12)21-8-7-20-14/h1-6,9H,7-8,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5484 kcal/mol

Physical Properties
Molecular Weight: 303.289 g/mol	logS: -3.97627	SlogP: 2.6144	Reactive groups: 0

Topological Properties
Globularity: 0.0179721	Sterimol/B1: 2.84023	Sterimol/B2: 2.85022	Sterimol/B3: 3.31865
Sterimol/B4: 5.01747	Sterimol/L: 18.8212

Surface and Volume Properties
Accessible surface: 537.968	Positive charged surface: 338.581	Negative charged surface: 199.386	Volume: 271
Hydrophobic surface: 463.884	Hydrophilic surface: 74.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.