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CHEMBRIDGE-ZINC02275058

MMsINC code: MMs00705836

Type: Ionized
Formula: C₂₁H₂₀FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C21H21FN2O4/c1-13(2)18(21(27)28)24-20(26)17(12-14-8-10-16(22)11-9-14)23-19(25)15-6-4-3-5-7-15/h3-13,18H,1-2H3,(H,23,25)(H,24,26)(H,27,28)/p-1/b17-12-/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2622 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 383.399 g/mol	logS: -5.32487	SlogP: 1.4873	Reactive groups: 0

Topological Properties
Globularity: 0.123042	Sterimol/B1: 3.87619	Sterimol/B2: 4.36386	Sterimol/B3: 5.82156
Sterimol/B4: 6.36004	Sterimol/L: 15.836

Surface and Volume Properties
Accessible surface: 647.443	Positive charged surface: 335.993	Negative charged surface: 311.45	Volume: 361.125
Hydrophobic surface: 495.021	Hydrophilic surface: 152.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00705835
CHEMBRIDGE-ZINC02275058