MMsINC Database Search


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MMsINC code: MMs00651345

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)CCC(=O)Nc1ccccc1C(OC)=O)C

InChI:

InChI=1/C20H20N2O6/c1-27-19(25)13-7-3-5-9-15(13)21-17(23)11-12-18(24)22-16-10-6-4-8-14(16)20(26)28-2/h3-10H,11-12H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4429 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.1107	SlogP: 2.6172	Reactive groups: 0

Topological Properties
Globularity: 0.00984562	Sterimol/B1: 2.33819	Sterimol/B2: 2.69372	Sterimol/B3: 3.38535
Sterimol/B4: 8.73734	Sterimol/L: 18.8858

Surface and Volume Properties
Accessible surface: 669.478	Positive charged surface: 464.933	Negative charged surface: 204.545	Volume: 353.625
Hydrophobic surface: 544.63	Hydrophilic surface: 124.848

Pharmacophoric Properties
Hydrogen bond donors: 2	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.