MMsINC Database Search


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MMsINC code: MMs01981985

Type: Neutral
Formula: C₂₂H₂₀N₂O₆

SMILES:

O(C(=O)c1cnc2c(cc(cc2)C(OCC)=O)c1Nc1cc(ccc1)C(O)=O)CC

InChI:

InChI=1/C22H20N2O6/c1-3-29-21(27)14-8-9-18-16(11-14)19(17(12-23-18)22(28)30-4-2)24-15-7-5-6-13(10-15)20(25)26/h5-12H,3-4H2,1-2H3,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.746 kcal/mol

Physical Properties
Molecular Weight: 408.41 g/mol	logS: -4.98102	SlogP: 4.03	Reactive groups: 0

Topological Properties
Globularity: 0.0621012	Sterimol/B1: 3.24839	Sterimol/B2: 4.76717	Sterimol/B3: 4.82475
Sterimol/B4: 9.34553	Sterimol/L: 19.2271

Surface and Volume Properties
Accessible surface: 700.858	Positive charged surface: 464.134	Negative charged surface: 234.038	Volume: 376.625
Hydrophobic surface: 459.507	Hydrophilic surface: 241.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01981986
IFLAB-ZINC00952881