MMsINC Database Search


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MMsINC code: MMs00977176

Type: Ionized
Formula: C₁₆H₁₂NO₄-

SMILES:

O(C)c1ccc(N2Cc3c(c(ccc3)C(=O)[O-])C2=O)cc1

InChI:

InChI=1/C16H13NO4/c1-21-12-7-5-11(6-8-12)17-9-10-3-2-4-13(16(19)20)14(10)15(17)18/h2-8H,9H2,1H3,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2568 kcal/mol

Physical Properties
Molecular Weight: 282.275 g/mol	logS: -3.65151	SlogP: 1.4855	Reactive groups: 0

Topological Properties
Globularity: 0.0120205	Sterimol/B1: 2.94704	Sterimol/B2: 2.94726	Sterimol/B3: 4.29044
Sterimol/B4: 4.88087	Sterimol/L: 16.1188

Surface and Volume Properties
Accessible surface: 494.85	Positive charged surface: 279.159	Negative charged surface: 215.69	Volume: 257.5
Hydrophobic surface: 370.343	Hydrophilic surface: 124.507

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00977175
CHEMDIV-ZINC04991965