MMsINC Database Search


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MMsINC code: MMs01328996

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

o1cccc1CNC(=O)COC(=O)CNC(=O)c1ccc(Oc2ccccc2)cc1

InChI:

InChI=1/C22H20N2O6/c25-20(23-13-19-7-4-12-28-19)15-29-21(26)14-24-22(27)16-8-10-18(11-9-16)30-17-5-2-1-3-6-17/h1-12H,13-15H2,(H,23,25)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9147 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -5.41393	SlogP: 2.9277	Reactive groups: 1

Topological Properties
Globularity: 0.02279	Sterimol/B1: 2.26305	Sterimol/B2: 2.8208	Sterimol/B3: 4.6463
Sterimol/B4: 7.25902	Sterimol/L: 24.2702

Surface and Volume Properties
Accessible surface: 733.857	Positive charged surface: 415.865	Negative charged surface: 317.992	Volume: 375.75
Hydrophobic surface: 571.094	Hydrophilic surface: 162.763

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.