MMsINC Database Search


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MMsINC code: MMs01446349

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄

SMILES:

Fc1cc(OCC(=O)c2cc(n(c2C)C2CC2)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17FN2O4/c1-10-7-14(11(2)19(10)13-4-5-13)16(21)9-24-17-8-12(18)3-6-15(17)20(22)23/h3,6-8,13H,4-5,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0527 kcal/mol

Physical Properties
Molecular Weight: 332.331 g/mol	logS: -4.13611	SlogP: 3.84434	Reactive groups: 0

Topological Properties
Globularity: 0.0189394	Sterimol/B1: 2.26797	Sterimol/B2: 2.59371	Sterimol/B3: 3.39449
Sterimol/B4: 7.46554	Sterimol/L: 16.8041

Surface and Volume Properties
Accessible surface: 564.457	Positive charged surface: 298.739	Negative charged surface: 265.718	Volume: 302.375
Hydrophobic surface: 427.486	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.