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PUBCHEM-ZINC02983144

MMsINC code: MMs02974229

Type: Ionized
Formula: C₂₀H₁₈FN₂O₄-

SMILES:

Fc1ccc(cc1)\C=C(/NC(=O)C)\C(=O)NC(Cc1ccccc1)C(=O)[O-]

InChI:

InChI=1/C20H19FN2O4/c1-13(24)22-17(11-15-7-9-16(21)10-8-15)19(25)23-18(20(26)27)12-14-5-3-2-4-6-14/h2-11,18H,12H2,1H3,(H,22,24)(H,23,25)(H,26,27)/p-1/b17-11+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3806 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 369.372 g/mol	logS: -4.66295	SlogP: 0.78007	Reactive groups: 0

Topological Properties
Globularity: 0.21807	Sterimol/B1: 3.80346	Sterimol/B2: 4.61278	Sterimol/B3: 5.24867
Sterimol/B4: 6.53416	Sterimol/L: 14.0878

Surface and Volume Properties
Accessible surface: 566.326	Positive charged surface: 310.688	Negative charged surface: 255.638	Volume: 344.125
Hydrophobic surface: 424.549	Hydrophilic surface: 141.777

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:

MMs02974228
PUBCHEM-ZINC02983144