MMsINC Database Search


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MMsINC code: MMs00070993

Type: Tautomer
Formula: C₁₈H₁₄FNO₄

SMILES:

Fc1ccc(cc1)C\1N(C(=O)C(=O)/C/1=C(\O)/C)c1ccc(O)cc1

InChI:

InChI=1/C18H14FNO4/c1-10(21)15-16(11-2-4-12(19)5-3-11)20(18(24)17(15)23)13-6-8-14(22)9-7-13/h2-9,16,21-22H,1H3/b15-10+/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4454 kcal/mol

Physical Properties
Molecular Weight: 327.311 g/mol	logS: -3.85895	SlogP: 3.1158	Reactive groups: 1

Topological Properties
Globularity: 0.148469	Sterimol/B1: 3.11052	Sterimol/B2: 3.279	Sterimol/B3: 4.6577
Sterimol/B4: 7.82803	Sterimol/L: 14.3655

Surface and Volume Properties
Accessible surface: 512.083	Positive charged surface: 258.136	Negative charged surface: 253.948	Volume: 287.875
Hydrophobic surface: 369.841	Hydrophilic surface: 142.242

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs00070990
ASINEX-ZINC00080233