MMsINC Database Search


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MMsINC code: MMs03890623

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(CC(OCc1ccccc1C#N)=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO3/c21-12-17-7-3-4-8-18(17)13-24-20(22)14-23-19-10-9-15-5-1-2-6-16(15)11-19/h1-11H,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0715 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -5.84014	SlogP: 4.10008	Reactive groups: 1

Topological Properties
Globularity: 0.00309045	Sterimol/B1: 2.3726	Sterimol/B2: 2.38015	Sterimol/B3: 3.98543
Sterimol/B4: 5.82875	Sterimol/L: 19.4667

Surface and Volume Properties
Accessible surface: 600.716	Positive charged surface: 307.473	Negative charged surface: 282.171	Volume: 310.625
Hydrophobic surface: 480.754	Hydrophilic surface: 119.962

Pharmacophoric Properties
Hydrogen bond donors: 0	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.