MMsINC Database Search


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MMsINC code: MMs03409716

Type: Neutral
Formula: C₁₇H₂₀FN₂O₅P

SMILES:

P(OCC)(OCC)(=O)C(Nc1ccc(F)cc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H20FN2O5P/c1-3-24-26(23,25-4-2)17(19-15-10-8-14(18)9-11-15)13-6-5-7-16(12-13)20(21)22/h5-12,17,19H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.294 kcal/mol

Physical Properties
Molecular Weight: 382.328 g/mol	logS: -4.59044	SlogP: 4.136	Reactive groups: 0

Topological Properties
Globularity: 0.198234	Sterimol/B1: 2.52496	Sterimol/B2: 3.45481	Sterimol/B3: 5.15507
Sterimol/B4: 8.84139	Sterimol/L: 14.7483

Surface and Volume Properties
Accessible surface: 623.945	Positive charged surface: 335.347	Negative charged surface: 288.598	Volume: 335.875
Hydrophobic surface: 471.91	Hydrophilic surface: 152.035

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.