MMsINC Database Search


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MMsINC code: MMs03876639

Type: Ionized
Formula: C₂₀H₁₈NO₄-

SMILES:

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

InChI:

InChI=1/C20H19NO4/c1-14(2)13-25-18-11-7-6-10-16(18)12-17(20(23)24)21-19(22)15-8-4-3-5-9-15/h3-12H,1,13H2,2H3,(H,21,22)(H,23,24)/p-1/b17-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.943 kcal/mol

Physical Properties
Molecular Weight: 336.367 g/mol	logS: -4.69013	SlogP: 2.1623	Reactive groups: 0

Topological Properties
Globularity: 0.280201	Sterimol/B1: 3.1581	Sterimol/B2: 3.42545	Sterimol/B3: 7.40849
Sterimol/B4: 7.80815	Sterimol/L: 15.7065

Surface and Volume Properties
Accessible surface: 612.247	Positive charged surface: 317.722	Negative charged surface: 294.524	Volume: 330.75
Hydrophobic surface: 465.099	Hydrophilic surface: 147.148

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:

MMs03876638
PUBCHEM-ZINC06856532