MMsINC Database Search


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MMsINC code: MMs00837035

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C)c1ccccc1C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C15H13NO4/c1-20-13-8-3-2-7-12(13)14(17)16-11-6-4-5-10(9-11)15(18)19/h2-9H,1H3,(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)=69.8788 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -3.6351	SlogP: 1.311	Reactive groups: 0

Topological Properties
Globularity: 0.0590667	Sterimol/B1: 2.31593	Sterimol/B2: 2.43012	Sterimol/B3: 3.76447
Sterimol/B4: 6.97386	Sterimol/L: 14.7977

Surface and Volume Properties
Accessible surface: 495.565	Positive charged surface: 266.65	Negative charged surface: 228.914	Volume: 251.75
Hydrophobic surface: 364.939	Hydrophilic surface: 130.626

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:

MMs00837034
CHEMDIV-ZINC00188569