MMsINC Database Search


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MMsINC code: MMs00069826

Type: Neutral
Formula: C₁₇H₁₄FNO₄

SMILES:

Fc1ccc(cc1)C1N(Cc2occc2)C(=O)C(O)=C1C(=O)C

InChI:

InChI=1/C17H14FNO4/c1-10(20)14-15(11-4-6-12(18)7-5-11)19(17(22)16(14)21)9-13-3-2-8-23-13/h2-8,15,21H,9H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3921 kcal/mol

Physical Properties
Molecular Weight: 315.3 g/mol	logS: -3.91651	SlogP: 3.2652	Reactive groups: 1

Topological Properties
Globularity: 0.299494	Sterimol/B1: 2.19924	Sterimol/B2: 4.15724	Sterimol/B3: 6.16667
Sterimol/B4: 6.31994	Sterimol/L: 13.2182

Surface and Volume Properties
Accessible surface: 509.721	Positive charged surface: 256.419	Negative charged surface: 253.302	Volume: 280
Hydrophobic surface: 383.335	Hydrophilic surface: 126.386

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00069827
ASINEX-ZINC00074625