MMsINC Database Search


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MMsINC code: MMs02574721

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)=123.354 kcal/mol

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

Topological Properties
Globularity: 0.0530139	Sterimol/B1: 2.02701	Sterimol/B2: 4.82124	Sterimol/B3: 5.31131
Sterimol/B4: 7.02437	Sterimol/L: 16.386

Surface and Volume Properties
Accessible surface: 565.924	Positive charged surface: 312.417	Negative charged surface: 253.507	Volume: 311.75
Hydrophobic surface: 399.117	Hydrophilic surface: 166.807

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.