MMsINC Database Search


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MMsINC code: MMs02765578

Type: Tautomer
Formula: C₁₉H₁₉NO₆

SMILES:

OC=1CCCC(=O)C=1C(C1C(=O)CCCC1=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C19H19NO6/c21-13-3-1-4-14(22)18(13)17(19-15(23)5-2-6-16(19)24)11-7-9-12(10-8-11)20(25)26/h7-10,17-18,23H,1-6H2/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.698 kcal/mol

Physical Properties
Molecular Weight: 357.362 g/mol	logS: -3.25362	SlogP: 3.1818	Reactive groups: 1

Topological Properties
Globularity: 0.243082	Sterimol/B1: 3.22415	Sterimol/B2: 5.00997	Sterimol/B3: 5.1616
Sterimol/B4: 7.26033	Sterimol/L: 13.6394

Surface and Volume Properties
Accessible surface: 545.379	Positive charged surface: 303.612	Negative charged surface: 241.767	Volume: 316.375
Hydrophobic surface: 360.156	Hydrophilic surface: 185.223

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02765577
PUBCHEM-ZINC01078816