MMsINC Database Search


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MMsINC code: MMs03778037

Type: Neutral
Formula: C₁₇H₁₄FNO₅

SMILES:

Fc1ccc(cc1)C(OC(=O)CNC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C17H14FNO5/c18-13-8-6-11(7-9-13)15(17(22)23)24-14(20)10-19-16(21)12-4-2-1-3-5-12/h1-9,15H,10H2,(H,19,21)(H,22,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3202 kcal/mol

Physical Properties
Molecular Weight: 331.299 g/mol	logS: -3.9979	SlogP: 2.0201	Reactive groups: 1

Topological Properties
Globularity: 0.0473992	Sterimol/B1: 3.0921	Sterimol/B2: 3.72378	Sterimol/B3: 4.79172
Sterimol/B4: 4.88965	Sterimol/L: 18.3369

Surface and Volume Properties
Accessible surface: 575.015	Positive charged surface: 296.599	Negative charged surface: 278.416	Volume: 289.25
Hydrophobic surface: 415.474	Hydrophilic surface: 159.541

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

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Ions/Tautomers related molecules

MMs03778038
PUBCHEM-ZINC06514624