MMsINC Database Search


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MMsINC code: MMs00645198

Type: Neutral
Formula: C₁₇H₁₅FN₂O₅

SMILES:

Fc1ccc(cc1)CCNC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O

InChI:

InChI=1/C17H15FN2O5/c1-25-17(22)13-8-12(9-15(10-13)20(23)24)16(21)19-7-6-11-2-4-14(18)5-3-11/h2-5,8-10H,6-7H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1209 kcal/mol

Physical Properties
Molecular Weight: 346.314 g/mol	logS: -4.82732	SlogP: 2.49297	Reactive groups: 0

Topological Properties
Globularity: 0.0308674	Sterimol/B1: 2.5487	Sterimol/B2: 3.61765	Sterimol/B3: 3.62113
Sterimol/B4: 7.52186	Sterimol/L: 19.8487

Surface and Volume Properties
Accessible surface: 599.907	Positive charged surface: 319.086	Negative charged surface: 280.821	Volume: 303.375
Hydrophobic surface: 432.98	Hydrophilic surface: 166.927

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.