MMsINC Database Search


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MMsINC code: MMs01438405

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

o1cc(c2c1cc1CCCc1c2)CC(Oc1ccc(cc1)C#N)=O

InChI:

InChI=1/C20H15NO3/c21-11-13-4-6-17(7-5-13)24-20(22)10-16-12-23-19-9-15-3-1-2-14(15)8-18(16)19/h4-9,12H,1-3,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6251 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -6.71769	SlogP: 3.94119	Reactive groups: 0

Topological Properties
Globularity: 0.0766308	Sterimol/B1: 3.04462	Sterimol/B2: 4.56676	Sterimol/B3: 4.7879
Sterimol/B4: 5.35446	Sterimol/L: 17.1076

Surface and Volume Properties
Accessible surface: 583.096	Positive charged surface: 336.06	Negative charged surface: 242.932	Volume: 303.875
Hydrophobic surface: 466.004	Hydrophilic surface: 117.092

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.