MMsINC Database Search


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MMsINC code: MMs02521674

Type: Neutral
Formula: C₁₆H₁₄FNO₃

SMILES:

Fc1ccc(cc1)CC(NC(=O)c1ccccc1)C(O)=O

InChI:

InChI=1/C16H14FNO3/c17-13-8-6-11(7-9-13)10-14(16(20)21)18-15(19)12-4-2-1-3-5-12/h1-9,14H,10H2,(H,18,19)(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1269 kcal/mol

Physical Properties
Molecular Weight: 287.29 g/mol	logS: -3.6512	SlogP: 2.25137	Reactive groups: 0

Topological Properties
Globularity: 0.147147	Sterimol/B1: 3.37075	Sterimol/B2: 3.94593	Sterimol/B3: 4.80796
Sterimol/B4: 7.17663	Sterimol/L: 12.9342

Surface and Volume Properties
Accessible surface: 511.643	Positive charged surface: 258.254	Negative charged surface: 253.39	Volume: 264.625
Hydrophobic surface: 395.31	Hydrophilic surface: 116.333

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

MMs02521675
NIH-ZINC00453054