MMsINC Database Search


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MMsINC code: MMs02236255

Type: Ionized
Formula: C₁₆H₁₂NO₅-

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)/p-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2105 kcal/mol

Physical Properties
Molecular Weight: 298.274 g/mol	logS: -4.73865	SlogP: 1.8939	Reactive groups: 0

Topological Properties
Globularity: 0.067855	Sterimol/B1: 2.61155	Sterimol/B2: 3.06825	Sterimol/B3: 4.61798
Sterimol/B4: 5.10273	Sterimol/L: 17.864

Surface and Volume Properties
Accessible surface: 526.437	Positive charged surface: 262.053	Negative charged surface: 264.384	Volume: 269.75
Hydrophobic surface: 366.136	Hydrophilic surface: 160.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02236254
NCID-ZINC01578114