MMsINC Database Search


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MMsINC code: MMs03140674

Type: Neutral
Formula: C₁₉H₂₂N₂O₇

SMILES:

O(C)c1ccc(cc1[N+](=O)[O-])C(=O)N(CC(O)COc1ccc(OC)cc1)C

InChI:

InChI=1/C19H22N2O7/c1-20(11-14(22)12-28-16-7-5-15(26-2)6-8-16)19(23)13-4-9-18(27-3)17(10-13)21(24)25/h4-10,14,22H,11-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.097 kcal/mol

Physical Properties
Molecular Weight: 390.392 g/mol	logS: -3.95819	SlogP: 2.1239	Reactive groups: 0

Topological Properties
Globularity: 0.0279732	Sterimol/B1: 2.42235	Sterimol/B2: 2.69933	Sterimol/B3: 4.18615
Sterimol/B4: 7.3294	Sterimol/L: 22.5291

Surface and Volume Properties
Accessible surface: 659.67	Positive charged surface: 436.995	Negative charged surface: 222.675	Volume: 355.75
Hydrophobic surface: 499.659	Hydrophilic surface: 160.011

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