MMsINC Database Search


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MMsINC code: MMs00271999

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O1CCOc2c1cc(NC(=O)C(=O)NCCc1cc(OC)c(OC)cc1)cc2

InChI:

InChI=1/C20H22N2O6/c1-25-15-5-3-13(11-17(15)26-2)7-8-21-19(23)20(24)22-14-4-6-16-18(12-14)28-10-9-27-16/h3-6,11-12H,7-10H2,1-2H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.765 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.93927	SlogP: 1.77237	Reactive groups: 0

Topological Properties
Globularity: 0.0315734	Sterimol/B1: 2.86262	Sterimol/B2: 3.46543	Sterimol/B3: 3.67052
Sterimol/B4: 6.7465	Sterimol/L: 22.5418

Surface and Volume Properties
Accessible surface: 683.446	Positive charged surface: 510.242	Negative charged surface: 173.204	Volume: 358.75
Hydrophobic surface: 548.011	Hydrophilic surface: 135.435

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.