MMsINC Database Search


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MMsINC code: MMs01321792

Type: Neutral
Formula: C₁₅H₁₃FN₂O₄

SMILES:

Fc1ccc(cc1)C(=O)NCC(O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C15H13FN2O4/c16-12-5-1-11(2-6-12)15(20)17-9-14(19)10-3-7-13(8-4-10)18(21)22/h1-8,14,19H,9H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9852 kcal/mol

Physical Properties
Molecular Weight: 304.277 g/mol	logS: -4.18158	SlogP: 2.2928	Reactive groups: 0

Topological Properties
Globularity: 0.0524918	Sterimol/B1: 2.433	Sterimol/B2: 3.43684	Sterimol/B3: 4.28995
Sterimol/B4: 4.86177	Sterimol/L: 18.1022

Surface and Volume Properties
Accessible surface: 530.069	Positive charged surface: 239.931	Negative charged surface: 290.138	Volume: 263.5
Hydrophobic surface: 366.508	Hydrophilic surface: 163.561

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.