MMsINC Database Search


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MMsINC code: MMs02396122

Type: Tautomer
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C16H13NO5/c1-22-14-7-5-11(6-8-14)15(18)10-16(19)12-3-2-4-13(9-12)17(20)21/h2-10,19H,1H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.049 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.4782	SlogP: 3.3852	Reactive groups: 1

Topological Properties
Globularity: 0.00248087	Sterimol/B1: 2.37503	Sterimol/B2: 2.37507	Sterimol/B3: 3.07951
Sterimol/B4: 6.20154	Sterimol/L: 18.0105

Surface and Volume Properties
Accessible surface: 526.877	Positive charged surface: 262.454	Negative charged surface: 264.423	Volume: 270.375
Hydrophobic surface: 372.485	Hydrophilic surface: 154.392

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs02396118
NCID-ZINC04715147