MMsINC Database Search


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MMsINC code: MMs02396120

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/h2-10,18H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.356 kcal/mol

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

Topological Properties
Globularity: 0.0461001	Sterimol/B1: 2.77254	Sterimol/B2: 3.85653	Sterimol/B3: 4.15128
Sterimol/B4: 7.26015	Sterimol/L: 15.3965

Surface and Volume Properties
Accessible surface: 523.229	Positive charged surface: 280.193	Negative charged surface: 243.036	Volume: 271.125
Hydrophobic surface: 370.946	Hydrophilic surface: 152.283

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