MMsINC Database Search


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MMsINC code: MMs01612559

Type: Neutral
Formula: C₁₉H₁₉NO₆

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COc2ccc(cc2OC)\C=C\C)COC1

InChI:

InChI=1/C19H19NO6/c1-3-4-13-5-6-17(18(7-13)23-2)25-11-15-9-16(20(21)22)8-14-10-24-12-26-19(14)15/h3-9H,10-12H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.427 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -5.49178	SlogP: 4.6148	Reactive groups: 0

Topological Properties
Globularity: 0.00945672	Sterimol/B1: 2.42607	Sterimol/B2: 2.76271	Sterimol/B3: 3.8123
Sterimol/B4: 8.12158	Sterimol/L: 17.4358

Surface and Volume Properties
Accessible surface: 628.587	Positive charged surface: 395.529	Negative charged surface: 233.057	Volume: 329.125
Hydrophobic surface: 468.074	Hydrophilic surface: 160.513

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.