MMsINC Database Search


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MMsINC code: MMs00489814

Type: Neutral
Formula: C₁₆H₁₅NO₅

SMILES:

o1c(ccc1\C=C(/[N+](=O)[O-])\C)-c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C16H15NO5/c1-3-21-16(18)13-6-4-12(5-7-13)15-9-8-14(22-15)10-11(2)17(19)20/h4-10H,3H2,1-2H3/b11-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1691 kcal/mol

Physical Properties
Molecular Weight: 301.298 g/mol	logS: -5.55357	SlogP: 3.7608	Reactive groups: 1

Topological Properties
Globularity: 0.0143692	Sterimol/B1: 2.79198	Sterimol/B2: 2.98781	Sterimol/B3: 4.30439
Sterimol/B4: 4.72118	Sterimol/L: 18.7655

Surface and Volume Properties
Accessible surface: 553.513	Positive charged surface: 314.013	Negative charged surface: 239.501	Volume: 279.375
Hydrophobic surface: 431.002	Hydrophilic surface: 122.511

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.