MMsINC Database Search


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MMsINC code: MMs00102826

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C(=O)c1cc([N+](=O)[O-])ccc1)c1cc(ccc1C(=O)C)C

InChI:

InChI=1/C16H13NO5/c1-10-6-7-14(11(2)18)15(8-10)22-16(19)12-4-3-5-13(9-12)17(20)21/h3-9H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.703 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -5.07536	SlogP: 3.32502	Reactive groups: 0

Topological Properties
Globularity: 0.0991836	Sterimol/B1: 2.32124	Sterimol/B2: 4.32194	Sterimol/B3: 4.55681
Sterimol/B4: 8.45618	Sterimol/L: 15.1513

Surface and Volume Properties
Accessible surface: 523.564	Positive charged surface: 253.027	Negative charged surface: 270.536	Volume: 268.125
Hydrophobic surface: 390.01	Hydrophilic surface: 133.554

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.