MMsINC Database Search


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MMsINC code: MMs00769476

Type: Neutral
Formula: C₁₈H₁₆FNO₅

SMILES:

Fc1ccc(cc1)C(=O)N\C(=C\c1cc(OC)ccc1OC)\C(O)=O

InChI:

InChI=1/C18H16FNO5/c1-24-14-7-8-16(25-2)12(9-14)10-15(18(22)23)20-17(21)11-3-5-13(19)6-4-11/h3-10H,1-2H3,(H,20,21)(H,22,23)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.33 kcal/mol

Physical Properties
Molecular Weight: 345.326 g/mol	logS: -4.26186	SlogP: 2.6984	Reactive groups: 0

Topological Properties
Globularity: 0.0354226	Sterimol/B1: 2.23398	Sterimol/B2: 2.53156	Sterimol/B3: 4.31025
Sterimol/B4: 8.78071	Sterimol/L: 17.2426

Surface and Volume Properties
Accessible surface: 586.306	Positive charged surface: 370.75	Negative charged surface: 215.557	Volume: 307.75
Hydrophobic surface: 471.627	Hydrophilic surface: 114.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00769477
CHEMBRIDGE-ZINC04433383