MMsINC Database Search


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MMsINC code: MMs02636156

Type: Ionized
Formula: C₁₄H₉FNO₄-

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)c1occc1)\C(=O)[O-]

InChI:

InChI=1/C14H10FNO4/c15-10-5-3-9(4-6-10)8-11(14(18)19)16-13(17)12-2-1-7-20-12/h1-8H,(H,16,17)(H,18,19)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1409 kcal/mol

Physical Properties
Molecular Weight: 274.227 g/mol	logS: -4.17312	SlogP: 0.9395	Reactive groups: 0

Topological Properties
Globularity: 0.0426565	Sterimol/B1: 2.97884	Sterimol/B2: 3.50719	Sterimol/B3: 3.81506
Sterimol/B4: 4.83755	Sterimol/L: 16.3821

Surface and Volume Properties
Accessible surface: 483.795	Positive charged surface: 207.171	Negative charged surface: 276.624	Volume: 236.875
Hydrophobic surface: 365.669	Hydrophilic surface: 118.126

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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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Parent related molecule:

MMs02636155
PUBCHEM-ZINC00169139