MMsINC Database Search


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MMsINC code: MMs02396121

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)=113.478 kcal/mol

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

Topological Properties
Globularity: 0.0492196	Sterimol/B1: 3.3379	Sterimol/B2: 3.63461	Sterimol/B3: 5.06687
Sterimol/B4: 5.15095	Sterimol/L: 15.8754

Surface and Volume Properties
Accessible surface: 516.425	Positive charged surface: 275.627	Negative charged surface: 240.798	Volume: 267.375
Hydrophobic surface: 367.56	Hydrophilic surface: 148.865

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