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MMsINC code: MMs03451474

Type: Ionized
Formula: C₁₉H₁₁NO₆-2

SMILES:

Oc1c2nc(ccc2ccc1C(=O)[O-])\C=C\c1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C19H13NO6/c21-15-8-2-10(9-14(15)19(25)26)1-5-12-6-3-11-4-7-13(18(23)24)17(22)16(11)20-12/h1-9,21-22H,(H,23,24)(H,25,26)/p-2/b5-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0765 kcal/mol

Physical Properties
Molecular Weight: 349.298 g/mol	logS: -4.10942	SlogP: 0.5434	Reactive groups: 0

Topological Properties
Globularity: 0.0103766	Sterimol/B1: 2.47942	Sterimol/B2: 2.48658	Sterimol/B3: 3.13366
Sterimol/B4: 7.78425	Sterimol/L: 17.4507

Surface and Volume Properties
Accessible surface: 558.104	Positive charged surface: 243.967	Negative charged surface: 308.602	Volume: 300.125
Hydrophobic surface: 311.239	Hydrophilic surface: 246.865

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

MMs03451473
PUBCHEM-ZINC05933572