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MMsINC code: MMs03376131

Type: Ionized
Formula: C₁₂H₉NO₆-2

SMILES:

Oc1ccc(cc1NC(=O)\C=C\C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C12H11NO6/c14-9-2-1-7(6-12(18)19)5-8(9)13-10(15)3-4-11(16)17/h1-5,14H,6H2,(H,13,15)(H,16,17)(H,18,19)/p-2/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9795 kcal/mol

Physical Properties
Molecular Weight: 263.205 g/mol	logS: -2.27845	SlogP: -2.07083	Reactive groups: 0

Topological Properties
Globularity: 0.0302508	Sterimol/B1: 2.44398	Sterimol/B2: 3.34399	Sterimol/B3: 3.96147
Sterimol/B4: 5.62576	Sterimol/L: 15.0776

Surface and Volume Properties
Accessible surface: 461.908	Positive charged surface: 201.662	Negative charged surface: 260.246	Volume: 223.125
Hydrophobic surface: 178.918	Hydrophilic surface: 282.99

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

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Parent related molecule:

MMs03376130
PUBCHEM-ZINC05762721