MMsINC Database Search


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MMsINC code: MMs00091658

Type: Neutral
Formula: C₁₇H₁₆FNO₄

SMILES:

Fc1ccc(cc1)C(=O)NC(CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H16FNO4/c1-23-14-8-4-11(5-9-14)15(10-16(20)21)19-17(22)12-2-6-13(18)7-3-12/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7816 kcal/mol

Physical Properties
Molecular Weight: 317.316 g/mol	logS: -3.52203	SlogP: 2.8756	Reactive groups: 0

Topological Properties
Globularity: 0.0719519	Sterimol/B1: 2.16782	Sterimol/B2: 3.21645	Sterimol/B3: 3.81535
Sterimol/B4: 9.02233	Sterimol/L: 15.5306

Surface and Volume Properties
Accessible surface: 546.951	Positive charged surface: 316.843	Negative charged surface: 230.108	Volume: 287
Hydrophobic surface: 422.216	Hydrophilic surface: 124.735

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

MMs00091659
ASINEX-ZINC00203399