MMsINC Database Search


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MMsINC code: MMs01520270

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C)c1C)CC(=O)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H20N2O4/c1-10-17(13(4)23)11(2)22-19(10)20(25)26-9-16(24)18-12(3)21-15-8-6-5-7-14(15)18/h5-8,21-22H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7373 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.85142	SlogP: 3.66356	Reactive groups: 0

Topological Properties
Globularity: 0.080823	Sterimol/B1: 1.969	Sterimol/B2: 4.77004	Sterimol/B3: 5.83009
Sterimol/B4: 7.24237	Sterimol/L: 18.7807

Surface and Volume Properties
Accessible surface: 636.95	Positive charged surface: 356.81	Negative charged surface: 274.802	Volume: 337.375
Hydrophobic surface: 480.329	Hydrophilic surface: 156.621

Pharmacophoric Properties
Hydrogen bond donors: 2	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.