MMsINC Database Search


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MMsINC code: MMs02665681

Type: Neutral
Formula: C₁₆H₁₅FN₂O₄

SMILES:

Fc1ccc(NC(=O)C(Oc2cc(ccc2)C)C)cc1[N+](=O)[O-]

InChI:

InChI=1/C16H15FN2O4/c1-10-4-3-5-13(8-10)23-11(2)16(20)18-12-6-7-14(17)15(9-12)19(21)22/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0246 kcal/mol

Physical Properties
Molecular Weight: 318.304 g/mol	logS: -5.31803	SlogP: 3.44832	Reactive groups: 0

Topological Properties
Globularity: 0.0441018	Sterimol/B1: 2.13226	Sterimol/B2: 2.56248	Sterimol/B3: 5.10054
Sterimol/B4: 5.86939	Sterimol/L: 17.5394

Surface and Volume Properties
Accessible surface: 556.009	Positive charged surface: 274.846	Negative charged surface: 281.163	Volume: 284.25
Hydrophobic surface: 414.966	Hydrophilic surface: 141.043

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