MMsINC Database Search


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MMsINC code: MMs02807236

Type: Neutral
Formula: C₂₀H₁₈N₂O₅

SMILES:

O(C)c1cc(ccc1O)\C=C(/C(=O)Nc1ccccc1C(OCC)=O)\C#N

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(25)15-6-4-5-7-16(15)22-19(24)14(12-21)10-13-8-9-17(23)18(11-13)26-2/h4-11,23H,3H2,1-2H3,(H,22,24)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.842 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -4.64502	SlogP: 3.12318	Reactive groups: 0

Topological Properties
Globularity: 0.0719892	Sterimol/B1: 2.57245	Sterimol/B2: 3.58036	Sterimol/B3: 5.09959
Sterimol/B4: 9.31133	Sterimol/L: 17.4978

Surface and Volume Properties
Accessible surface: 649.055	Positive charged surface: 417.463	Negative charged surface: 231.592	Volume: 342.125
Hydrophobic surface: 461.483	Hydrophilic surface: 187.572

Pharmacophoric Properties
Hydrogen bond donors: 2	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.