MMsINC Database Search


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MMsINC code: MMs01475279

Type: Neutral
Formula: C₁₉H₂₆N₂O₇

SMILES:

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

InChI:

InChI=1/C19H26N2O7/c1-12(18(22)20(2)13-8-6-5-7-9-13)28-19(23)14-10-16(26-3)17(27-4)11-15(14)21(24)25/h10-13H,5-9H2,1-4H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.137 kcal/mol

Physical Properties
Molecular Weight: 394.424 g/mol	logS: -4.52253	SlogP: 2.9484	Reactive groups: 0

Topological Properties
Globularity: 0.0761506	Sterimol/B1: 2.54304	Sterimol/B2: 3.38214	Sterimol/B3: 5.37716
Sterimol/B4: 7.41496	Sterimol/L: 19.032

Surface and Volume Properties
Accessible surface: 667.219	Positive charged surface: 469.39	Negative charged surface: 197.83	Volume: 361.75
Hydrophobic surface: 513.349	Hydrophilic surface: 153.87

Pharmacophoric Properties
Hydrogen bond donors: 0	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.