MMsINC Database Search


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MMsINC code: MMs02236254

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.025 kcal/mol

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

Topological Properties
Globularity: 0.0760693	Sterimol/B1: 2.48393	Sterimol/B2: 3.0174	Sterimol/B3: 4.30362
Sterimol/B4: 5.86819	Sterimol/L: 17.7368

Surface and Volume Properties
Accessible surface: 521.849	Positive charged surface: 289.228	Negative charged surface: 232.621	Volume: 267
Hydrophobic surface: 360.478	Hydrophilic surface: 161.371

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

MMs02236255
NCID-ZINC01578114