MMsINC Database Search


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MMsINC code: MMs01428521

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

Oc1ncccc1C(OCC(=O)c1cc(n(c1C)-c1ccccc1)C)=O

InChI:

InChI=1/C20H18N2O4/c1-13-11-17(14(2)22(13)15-7-4-3-5-8-15)18(23)12-26-20(25)16-9-6-10-21-19(16)24/h3-11H,12H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.27 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.3449	SlogP: 3.23444	Reactive groups: 0

Topological Properties
Globularity: 0.0235834	Sterimol/B1: 2.27688	Sterimol/B2: 3.17852	Sterimol/B3: 3.55586
Sterimol/B4: 7.14902	Sterimol/L: 19.879

Surface and Volume Properties
Accessible surface: 616.679	Positive charged surface: 372.099	Negative charged surface: 244.58	Volume: 333.375
Hydrophobic surface: 475.149	Hydrophilic surface: 141.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.