MMsINC Database Search


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MMsINC code: MMs03330902

Type: Neutral
Formula: C₁₈H₁₃FN₂O₅

SMILES:

Fc1ccc(cc1)CN1C(O)=C(\C=C/2\CC(=O)C(=O)C=C\2)C(=O)NC1=O

InChI:

InChI=1/C18H13FN2O5/c19-12-4-1-10(2-5-12)9-21-17(25)13(16(24)20-18(21)26)7-11-3-6-14(22)15(23)8-11/h1-7,25H,8-9H2,(H,20,24,26)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8468 kcal/mol

Physical Properties
Molecular Weight: 356.309 g/mol	logS: -4.05751	SlogP: 1.938	Reactive groups: 1

Topological Properties
Globularity: 0.130388	Sterimol/B1: 3.7242	Sterimol/B2: 4.39529	Sterimol/B3: 4.96145
Sterimol/B4: 5.19125	Sterimol/L: 14.9642

Surface and Volume Properties
Accessible surface: 546.302	Positive charged surface: 283.964	Negative charged surface: 262.338	Volume: 302.125
Hydrophobic surface: 327.381	Hydrophilic surface: 218.921

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: no related molecules available.