MMsINC Database Search


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MMsINC code: MMs02396125

Type: Tautomer
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

InChI=1/C16H13NO5/c1-22-14-8-4-12(5-9-14)16(19)10-15(18)11-2-6-13(7-3-11)17(20)21/h2-10,18H,1H3/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.546 kcal/mol

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

Topological Properties
Globularity: 0.00253829	Sterimol/B1: 2.37437	Sterimol/B2: 2.37475	Sterimol/B3: 2.98266
Sterimol/B4: 6.65311	Sterimol/L: 17.6684

Surface and Volume Properties
Accessible surface: 531.059	Positive charged surface: 270.256	Negative charged surface: 260.803	Volume: 269.375
Hydrophobic surface: 375.859	Hydrophilic surface: 155.2

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:

MMs02396123
NCID-ZINC04715148