MMsINC Database Search


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MMsINC code: MMs02219784

Type: Ionized
Formula: C₁₅H₁₁NO₄-2

SMILES:

O=C([O-])c1c(-c2ccccc2)c(C(=O)[O-])c(nc1C)C

InChI:

InChI=1/C15H13NO4/c1-8-11(14(17)18)13(10-6-4-3-5-7-10)12(15(19)20)9(2)16-8/h3-7H,1-2H3,(H,17,18)(H,19,20)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0394 kcal/mol

Physical Properties
Molecular Weight: 269.256 g/mol	logS: -3.6396	SlogP: 0.09244	Reactive groups: 0

Topological Properties
Globularity: 0.128218	Sterimol/B1: 2.58366	Sterimol/B2: 3.17803	Sterimol/B3: 3.62979
Sterimol/B4: 7.39526	Sterimol/L: 12.3727

Surface and Volume Properties
Accessible surface: 459.823	Positive charged surface: 219.765	Negative charged surface: 238.659	Volume: 248.5
Hydrophobic surface: 322.298	Hydrophilic surface: 137.525

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:

MMs02219783
NCID-ZINC01556294