MMsINC Database Search


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MMsINC code: MMs01499058

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅

SMILES:

Fc1cc(OCC(=O)c2cc(n(CC3OCCC3)c2C)C)c([N+](=O)[O-])cc1

InChI:

InChI=1/C19H21FN2O5/c1-12-8-16(13(2)21(12)10-15-4-3-7-26-15)18(23)11-27-19-9-14(20)5-6-17(19)22(24)25/h5-6,8-9,15H,3-4,7,10-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.328 kcal/mol

Physical Properties
Molecular Weight: 376.384 g/mol	logS: -4.27875	SlogP: 3.85934	Reactive groups: 0

Topological Properties
Globularity: 0.0421437	Sterimol/B1: 2.28389	Sterimol/B2: 3.44709	Sterimol/B3: 4.38002
Sterimol/B4: 8.21731	Sterimol/L: 18.3101

Surface and Volume Properties
Accessible surface: 623.437	Positive charged surface: 371.405	Negative charged surface: 252.032	Volume: 340.375
Hydrophobic surface: 512.79	Hydrophilic surface: 110.647

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.