MMsINC Database Search


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MMsINC code: MMs03479631

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(CC(OCc1ccc(cc1)C#N)=O)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7906 kcal/mol

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

Topological Properties
Globularity: 0.0255512	Sterimol/B1: 3.35961	Sterimol/B2: 3.62931	Sterimol/B3: 3.62993
Sterimol/B4: 4.91187	Sterimol/L: 20.9624

Surface and Volume Properties
Accessible surface: 611.534	Positive charged surface: 325.284	Negative charged surface: 275.18	Volume: 308.375
Hydrophobic surface: 475.254	Hydrophilic surface: 136.28

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.