MMsINC Database Search


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MMsINC code: MMs02452326

Type: Ionized
Formula: C₁₈H₁₄NO₅-

SMILES:

O(C(=O)C)c1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)[O-]

InChI:

InChI=1/C18H15NO5/c1-12(20)24-15-9-7-13(8-10-15)11-16(18(22)23)19-17(21)14-5-3-2-4-6-14/h2-11H,1H3,(H,19,21)(H,22,23)/p-1/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.722 kcal/mol

Physical Properties
Molecular Weight: 324.312 g/mol	logS: -4.48009	SlogP: 1.1327	Reactive groups: 0

Topological Properties
Globularity: 0.0233252	Sterimol/B1: 3.37331	Sterimol/B2: 3.68549	Sterimol/B3: 4.11115
Sterimol/B4: 4.60385	Sterimol/L: 19.5403

Surface and Volume Properties
Accessible surface: 583.907	Positive charged surface: 288.884	Negative charged surface: 295.023	Volume: 299.75
Hydrophobic surface: 435.01	Hydrophilic surface: 148.897

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:

MMs02452325
NCID-ZINC05339210