MMsINC Database Search


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MMsINC code: MMs01642865

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O1c2cc(ccc2OC1)\C=C(/C(=O)c1[nH]c(C)c(C(OCC)=O)c1C)\C#N

InChI:

InChI=1/C20H18N2O5/c1-4-25-20(24)17-11(2)18(22-12(17)3)19(23)14(9-21)7-13-5-6-15-16(8-13)27-10-26-15/h5-8,22H,4,10H2,1-3H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.078 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.08451	SlogP: 3.32682	Reactive groups: 1

Topological Properties
Globularity: 0.0301392	Sterimol/B1: 2.19679	Sterimol/B2: 4.41857	Sterimol/B3: 4.67738
Sterimol/B4: 4.9387	Sterimol/L: 19.6562

Surface and Volume Properties
Accessible surface: 640.286	Positive charged surface: 380.433	Negative charged surface: 259.853	Volume: 339.25
Hydrophobic surface: 440.045	Hydrophilic surface: 200.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.