MMsINC Database Search


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MMsINC code: MMs02120929

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O(C(=O)C(Cc1ccc(cc1)C)(C(OC)=O)c1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C19H19NO6/c1-13-4-6-14(7-5-13)12-19(17(21)25-2,18(22)26-3)15-8-10-16(11-9-15)20(23)24/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.746 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -5.07889	SlogP: 2.72969	Reactive groups: 0

Topological Properties
Globularity: 0.137999	Sterimol/B1: 3.83141	Sterimol/B2: 4.02798	Sterimol/B3: 5.99495
Sterimol/B4: 5.99766	Sterimol/L: 16.7043

Surface and Volume Properties
Accessible surface: 584.642	Positive charged surface: 346.8	Negative charged surface: 237.842	Volume: 326.5
Hydrophobic surface: 469.288	Hydrophilic surface: 115.354

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.