MMsINC Database Search


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MMsINC code: MMs01349999

Type: Ionized
Formula: C₁₇H₁₄NO₄-

SMILES:

O(C)c1ccc(cc1)\C=C\C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C17H15NO4/c1-22-13-9-6-12(7-10-13)8-11-16(19)18-15-5-3-2-4-14(15)17(20)21/h2-11H,1H3,(H,18,19)(H,20,21)/p-1/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4932 kcal/mol

Physical Properties
Molecular Weight: 296.302 g/mol	logS: -4.14092	SlogP: 1.7106	Reactive groups: 0

Topological Properties
Globularity: 0.00816861	Sterimol/B1: 2.54846	Sterimol/B2: 2.74652	Sterimol/B3: 4.10029
Sterimol/B4: 5.50308	Sterimol/L: 18.7533

Surface and Volume Properties
Accessible surface: 548.937	Positive charged surface: 299.593	Negative charged surface: 249.344	Volume: 280.875
Hydrophobic surface: 425.625	Hydrophilic surface: 123.312

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:

MMs01349998
ENAMINE-ZINC03284902