MMsINC Database Search


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MMsINC code: MMs00666024

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(CC(=O)Nc1ccccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c17-14(16-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(18)19/h1-9H,10H2,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6864 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.66154	SlogP: 1.0676	Reactive groups: 0

Topological Properties
Globularity: 0.0115679	Sterimol/B1: 2.42542	Sterimol/B2: 3.03723	Sterimol/B3: 4.29867
Sterimol/B4: 5.16841	Sterimol/L: 15.4015

Surface and Volume Properties
Accessible surface: 481.293	Positive charged surface: 245.049	Negative charged surface: 236.244	Volume: 250.75
Hydrophobic surface: 376.929	Hydrophilic surface: 104.364

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00666023
CHEMBRIDGE-ZINC01126985