MMsINC Database Search


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MMsINC code: MMs01570792

Type: Neutral
Formula: C₁₈H₂₁FN₂O₅

SMILES:

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

InChI:

InChI=1/C18H21FN2O5/c1-11-7-15(13(3)20(11)12(2)9-25-4)17(22)10-26-18-8-14(19)5-6-16(18)21(23)24/h5-8,12H,9-10H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.54 kcal/mol

Physical Properties
Molecular Weight: 364.373 g/mol	logS: -4.05358	SlogP: 3.71684	Reactive groups: 0

Topological Properties
Globularity: 0.0425786	Sterimol/B1: 2.64955	Sterimol/B2: 3.57654	Sterimol/B3: 4.58042
Sterimol/B4: 6.88107	Sterimol/L: 18.8138

Surface and Volume Properties
Accessible surface: 617.102	Positive charged surface: 361.895	Negative charged surface: 255.206	Volume: 336.125
Hydrophobic surface: 483.443	Hydrophilic surface: 133.659

Pharmacophoric Properties
Hydrogen bond donors: 0	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.