MMsINC Database Search


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MMsINC code: MMs02972602

Type: Ionized
Formula: C₁₉H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C19H19NO4/c1-3-24-16-10-6-14(7-11-16)12-17(19(22)23)20-18(21)15-8-4-13(2)5-9-15/h4-12H,3H2,1-2H3,(H,20,21)(H,22,23)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1785 kcal/mol

Physical Properties
Molecular Weight: 324.356 g/mol	logS: -4.97808	SlogP: 1.91452	Reactive groups: 0

Topological Properties
Globularity: 0.0750952	Sterimol/B1: 3.22445	Sterimol/B2: 3.66794	Sterimol/B3: 3.74785
Sterimol/B4: 9.78554	Sterimol/L: 15.0415

Surface and Volume Properties
Accessible surface: 615.669	Positive charged surface: 344.568	Negative charged surface: 271.101	Volume: 318.25
Hydrophobic surface: 470.536	Hydrophilic surface: 145.133

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:

MMs02972601
PUBCHEM-ZINC02979628