MMsINC Database Search


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MMsINC code: MMs02361390

Type: Ionized
Formula: C₁₆H₁₂NO₅-

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)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4086 kcal/mol

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

Topological Properties
Globularity: 0.0709249	Sterimol/B1: 2.52858	Sterimol/B2: 3.54367	Sterimol/B3: 4.73168
Sterimol/B4: 6.10971	Sterimol/L: 16.5668

Surface and Volume Properties
Accessible surface: 527.525	Positive charged surface: 260.113	Negative charged surface: 267.412	Volume: 269.875
Hydrophobic surface: 367.207	Hydrophilic surface: 160.318

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

search links for this molecule:

Parent related molecule:

MMs02361389
NCID-ZINC01748115