MMsINC Database Search


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MMsINC code: MMs01549110

Type: Neutral
Formula: C₁₉H₁₉FN₂O₇

SMILES:

Fc1ccc(cc1)CCNC(=O)COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H19FN2O7/c1-27-16-9-14(15(22(25)26)10-17(16)28-2)19(24)29-11-18(23)21-8-7-12-3-5-13(20)6-4-12/h3-6,9-10H,7-8,11H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.513 kcal/mol

Physical Properties
Molecular Weight: 406.366 g/mol	logS: -4.95452	SlogP: 2.26677	Reactive groups: 0

Topological Properties
Globularity: 0.0232223	Sterimol/B1: 2.56712	Sterimol/B2: 3.49195	Sterimol/B3: 3.86494
Sterimol/B4: 8.67634	Sterimol/L: 21.6463

Surface and Volume Properties
Accessible surface: 686.542	Positive charged surface: 430.652	Negative charged surface: 255.89	Volume: 352.5
Hydrophobic surface: 514.497	Hydrophilic surface: 172.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.