MMsINC Database Search


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MMsINC code: MMs00607259

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)\C=C\c1ccc(OC)cc1)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13NO5/c1-21-14-8-5-12(6-9-14)7-10-16(18)22-15-4-2-3-13(11-15)17(19)20/h2-11H,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4143 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.84537	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0411666	Sterimol/B1: 2.98408	Sterimol/B2: 3.15031	Sterimol/B3: 4.17406
Sterimol/B4: 5.08736	Sterimol/L: 18.8415

Surface and Volume Properties
Accessible surface: 548.367	Positive charged surface: 276.351	Negative charged surface: 272.016	Volume: 271.375
Hydrophobic surface: 417.828	Hydrophilic surface: 130.539

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.