MMsINC Database Search


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MMsINC code: MMs02361389

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.591 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.4782	SlogP: 3.2286	Reactive groups: 0

Topological Properties
Globularity: 0.0512953	Sterimol/B1: 2.20615	Sterimol/B2: 2.58161	Sterimol/B3: 5.00085
Sterimol/B4: 5.46754	Sterimol/L: 16.8813

Surface and Volume Properties
Accessible surface: 522.22	Positive charged surface: 289.868	Negative charged surface: 232.352	Volume: 270
Hydrophobic surface: 361.934	Hydrophilic surface: 160.286

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

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Ions/Tautomers related molecules

MMs02361390
NCID-ZINC01748115