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MMsINC code: MMs03221387

Type: Ionized
Formula: C₁₂H₁₀NO₄-

SMILES:

OC(=O)\C=C(\C(=C\c1ccncc1)\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-1/b8-6-,10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9725 kcal/mol

Physical Properties
Molecular Weight: 232.215 g/mol	logS: -1.70406	SlogP: 0.2458	Reactive groups: 0

Topological Properties
Globularity: 0.391014	Sterimol/B1: 2.52948	Sterimol/B2: 2.59683	Sterimol/B3: 6.06962
Sterimol/B4: 6.6652	Sterimol/L: 10.9744

Surface and Volume Properties
Accessible surface: 421.67	Positive charged surface: 247.452	Negative charged surface: 174.218	Volume: 213
Hydrophobic surface: 246.828	Hydrophilic surface: 174.842

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03221386
PUBCHEM-ZINC05183460