MMsINC Database Search


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MMsINC code: MMs01604158

Type: Neutral
Formula: C₁₈H₁₅FN₂O₇

SMILES:

Fc1ccc(cc1)CNC(=O)COC(=O)c1cc2OCCOc2cc1[N+](=O)[O-]

InChI:

InChI=1/C18H15FN2O7/c19-12-3-1-11(2-4-12)9-20-17(22)10-28-18(23)13-7-15-16(27-6-5-26-15)8-14(13)21(24)25/h1-4,7-8H,5-6,9-10H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6338 kcal/mol

Physical Properties
Molecular Weight: 390.323 g/mol	logS: -5.04189	SlogP: 2.2447	Reactive groups: 0

Topological Properties
Globularity: 0.026218	Sterimol/B1: 2.28964	Sterimol/B2: 4.50078	Sterimol/B3: 5.09486
Sterimol/B4: 5.57324	Sterimol/L: 20.7184

Surface and Volume Properties
Accessible surface: 637.022	Positive charged surface: 367.377	Negative charged surface: 269.645	Volume: 323.625
Hydrophobic surface: 463.96	Hydrophilic surface: 173.062

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.