MMsINC Database Search


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MMsINC code: MMs03591719

Type: Ionized
Formula: C₁₂H₉NO₄-2

SMILES:

O=C([O-])/C(=C\c1ccncc1)/C(=C\C(=O)[O-])/C

InChI:

InChI=1/C12H11NO4/c1-8(6-11(14)15)10(12(16)17)7-9-2-4-13-5-3-9/h2-7H,1H3,(H,14,15)(H,16,17)/p-2/b8-6+,10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.284 kcal/mol

Physical Properties
Molecular Weight: 231.207 g/mol	logS: -1.96451	SlogP: -1.0889	Reactive groups: 0

Topological Properties
Globularity: 0.227271	Sterimol/B1: 2.32162	Sterimol/B2: 4.39784	Sterimol/B3: 5.2866
Sterimol/B4: 5.81976	Sterimol/L: 11.0202

Surface and Volume Properties
Accessible surface: 421.552	Positive charged surface: 221.913	Negative charged surface: 199.64	Volume: 211.125
Hydrophobic surface: 228.524	Hydrophilic surface: 193.028

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs03591718
PUBCHEM-ZINC06191678