MMsINC Database Search


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MMsINC code: MMs00108635

Type: Neutral
Formula: C₁₅H₈FNO₄

SMILES:

Fc1cc(N2C(=O)c3c(ccc(c3)C(O)=O)C2=O)ccc1

InChI:

InChI=1/C15H8FNO4/c16-9-2-1-3-10(7-9)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2219 kcal/mol

Physical Properties
Molecular Weight: 285.23 g/mol	logS: -4.02297	SlogP: 2.3245	Reactive groups: 0

Topological Properties
Globularity: 3.59484e-07	Sterimol/B1: 2.09745	Sterimol/B2: 2.09787	Sterimol/B3: 3.2912
Sterimol/B4: 5.10468	Sterimol/L: 15.9499

Surface and Volume Properties
Accessible surface: 463.686	Positive charged surface: 221.176	Negative charged surface: 242.51	Volume: 239.125
Hydrophobic surface: 297.607	Hydrophilic surface: 166.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00108636
ASINEX-ZINC00285234