MMsINC Database Search


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MMsINC code: MMs00522905

Type: Ionized
Formula: C₁₄H₁₀NO₄-

SMILES:

Oc1c(cccc1NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO4/c16-12-10(14(18)19)7-4-8-11(12)15-13(17)9-5-2-1-3-6-9/h1-8,16H,(H,15,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2121 kcal/mol

Physical Properties
Molecular Weight: 256.237 g/mol	logS: -3.22277	SlogP: 1.008	Reactive groups: 0

Topological Properties
Globularity: 0.0168882	Sterimol/B1: 2.59645	Sterimol/B2: 2.68114	Sterimol/B3: 3.84666
Sterimol/B4: 5.08356	Sterimol/L: 15.11

Surface and Volume Properties
Accessible surface: 458.334	Positive charged surface: 218.596	Negative charged surface: 239.737	Volume: 231.875
Hydrophobic surface: 315.54	Hydrophilic surface: 142.794

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00522904
CHEMBLOCK-ZINC01429478