MMsINC Database Search


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MMsINC code: MMs03528947

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O1c2c(cc(O)cc2)/C(/C=C1c1ccccc1)=C(/C#N)\C(OCC)=O

InChI:

InChI=1/C20H15NO4/c1-2-24-20(23)17(12-21)15-11-19(13-6-4-3-5-7-13)25-18-9-8-14(22)10-16(15)18/h3-11,22H,2H2,1H3/b17-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.706 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -5.49294	SlogP: 3.66598	Reactive groups: 0

Topological Properties
Globularity: 0.0129529	Sterimol/B1: 2.73733	Sterimol/B2: 2.81272	Sterimol/B3: 3.8253
Sterimol/B4: 9.67901	Sterimol/L: 15.1995

Surface and Volume Properties
Accessible surface: 585.9	Positive charged surface: 338.609	Negative charged surface: 247.29	Volume: 311.625
Hydrophobic surface: 430.035	Hydrophilic surface: 155.865

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.