MMsINC Database Search


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MMsINC code: MMs01485378

Type: Neutral
Formula: C₁₆H₁₅FN₂O₅

SMILES:

Fc1cc(OC(C(=O)Nc2ccccc2OC)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H15FN2O5/c1-10(16(20)18-12-5-3-4-6-14(12)23-2)24-15-9-11(17)7-8-13(15)19(21)22/h3-10H,1-2H3,(H,18,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.576 kcal/mol

Physical Properties
Molecular Weight: 334.303 g/mol	logS: -4.89449	SlogP: 3.1485	Reactive groups: 0

Topological Properties
Globularity: 0.044445	Sterimol/B1: 2.50605	Sterimol/B2: 2.9368	Sterimol/B3: 4.3781
Sterimol/B4: 6.7581	Sterimol/L: 15.782

Surface and Volume Properties
Accessible surface: 557.131	Positive charged surface: 306.97	Negative charged surface: 250.161	Volume: 289
Hydrophobic surface: 426.519	Hydrophilic surface: 130.612

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.