MMsINC Database Search


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MMsINC code: MMs01690274

Type: Neutral
Formula: C₂₁H₂₀N₂O₆

SMILES:

O=C1Nc2c(cccc2)C(=C1)C(OCC(=O)c1c(C(OCC)=O)c([nH]c1C)C)=O

InChI:

InChI=1/C21H20N2O6/c1-4-28-21(27)19-12(3)22-11(2)18(19)16(24)10-29-20(26)14-9-17(25)23-15-8-6-5-7-13(14)15/h5-9,22H,4,10H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2523 kcal/mol

Physical Properties
Molecular Weight: 396.399 g/mol	logS: -4.51114	SlogP: 2.56984	Reactive groups: 0

Topological Properties
Globularity: 0.121756	Sterimol/B1: 2.44154	Sterimol/B2: 4.37753	Sterimol/B3: 4.91511
Sterimol/B4: 10.418	Sterimol/L: 16.6885

Surface and Volume Properties
Accessible surface: 669.165	Positive charged surface: 381.947	Negative charged surface: 287.218	Volume: 363.375
Hydrophobic surface: 447.645	Hydrophilic surface: 221.52

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.