MMsINC Database Search


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MMsINC code: MMs01318098

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)CNC(=O)COC(=O)c1nc2c(cc1)cccc2

InChI:

InChI=1/C20H18N2O4/c1-25-16-9-6-14(7-10-16)12-21-19(23)13-26-20(24)18-11-8-15-4-2-3-5-17(15)22-18/h2-11H,12-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0175 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.49892	SlogP: 2.983	Reactive groups: 0

Topological Properties
Globularity: 0.0227029	Sterimol/B1: 2.58351	Sterimol/B2: 4.09608	Sterimol/B3: 4.77395
Sterimol/B4: 5.30404	Sterimol/L: 22.2516

Surface and Volume Properties
Accessible surface: 655.338	Positive charged surface: 406.745	Negative charged surface: 242.931	Volume: 332
Hydrophobic surface: 520.175	Hydrophilic surface: 135.163

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.