MMsINC Database Search


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MMsINC code: MMs01426393

Type: Neutral
Formula: C₁₉H₂₆N₂O₇

SMILES:

O(C)c1cc(C(OCC(=O)N(CC)C2CCCCC2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C19H26N2O7/c1-4-20(13-8-6-5-7-9-13)18(22)12-28-19(23)14-10-16(26-2)17(27-3)11-15(14)21(24)25/h10-11,13H,4-9,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.425 kcal/mol

Physical Properties
Molecular Weight: 394.424 g/mol	logS: -4.52253	SlogP: 2.95	Reactive groups: 0

Topological Properties
Globularity: 0.10197	Sterimol/B1: 2.19434	Sterimol/B2: 2.53531	Sterimol/B3: 6.75524
Sterimol/B4: 7.7798	Sterimol/L: 17.8078

Surface and Volume Properties
Accessible surface: 662.525	Positive charged surface: 472.606	Negative charged surface: 189.919	Volume: 363.25
Hydrophobic surface: 511.014	Hydrophilic surface: 151.511

Pharmacophoric Properties
Hydrogen bond donors: 0	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.