MMsINC Database Search


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MMsINC code: MMs00106606

Type: Neutral
Formula: C₁₄H₁₂FNO₄

SMILES:

Fc1ccc(cc1)C(NC(=O)c1occc1)CC(O)=O

InChI:

InChI=1/C14H12FNO4/c15-10-5-3-9(4-6-10)11(8-13(17)18)16-14(19)12-2-1-7-20-12/h1-7,11H,8H2,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1218 kcal/mol

Physical Properties
Molecular Weight: 277.251 g/mol	logS: -3.22322	SlogP: 2.46	Reactive groups: 0

Topological Properties
Globularity: 0.150592	Sterimol/B1: 3.18147	Sterimol/B2: 3.33953	Sterimol/B3: 3.91675
Sterimol/B4: 7.9704	Sterimol/L: 13.2231

Surface and Volume Properties
Accessible surface: 492.715	Positive charged surface: 247.145	Negative charged surface: 245.571	Volume: 243.5
Hydrophobic surface: 362.089	Hydrophilic surface: 130.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00106607
ASINEX-ZINC00278476