MMsINC Database Search


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MMsINC code: MMs01449230

Type: Neutral
Formula: C₁₇H₁₇FN₂O₄

SMILES:

Fc1cc(OCC(=O)NCCCc2ccccc2)c([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17FN2O4/c18-14-8-9-15(20(22)23)16(11-14)24-12-17(21)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.3056 kcal/mol

Physical Properties
Molecular Weight: 332.331 g/mol	logS: -4.72418	SlogP: 2.86167	Reactive groups: 0

Topological Properties
Globularity: 0.0285844	Sterimol/B1: 3.61698	Sterimol/B2: 3.62149	Sterimol/B3: 3.84315
Sterimol/B4: 5.67548	Sterimol/L: 19.2675

Surface and Volume Properties
Accessible surface: 598.23	Positive charged surface: 322.595	Negative charged surface: 275.634	Volume: 302.125
Hydrophobic surface: 473.205	Hydrophilic surface: 125.025

Pharmacophoric Properties
Hydrogen bond donors: 1	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.