MMsINC Database Search


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MMsINC code: MMs01739464

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2c(ccc(O)c2)C(=O)C(c2ccc([N+](=O)[O-])cc2)=C1C

InChI:

InChI=1/C16H11NO5/c1-9-15(10-2-4-11(5-3-10)17(20)21)16(19)13-7-6-12(18)8-14(13)22-9/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9069 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -4.99372	SlogP: 3.3067	Reactive groups: 1

Topological Properties
Globularity: 0.049349	Sterimol/B1: 2.20443	Sterimol/B2: 2.67341	Sterimol/B3: 3.83547
Sterimol/B4: 6.72453	Sterimol/L: 16.2954

Surface and Volume Properties
Accessible surface: 496.746	Positive charged surface: 237.346	Negative charged surface: 259.4	Volume: 258.875
Hydrophobic surface: 332.766	Hydrophilic surface: 163.98

Pharmacophoric Properties
Hydrogen bond donors: 1	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.