MMsINC Database Search


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MMsINC code: MMs00766408

Type: Neutral
Formula: C₂₁H₁₈N₂O₆

SMILES:

O=C1N(CC(=O)NCC(OCC(=O)c2ccc(cc2)C)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H18N2O6/c1-13-6-8-14(9-7-13)17(24)12-29-19(26)10-22-18(25)11-23-20(27)15-4-2-3-5-16(15)21(23)28/h2-9H,10-12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6461 kcal/mol

Physical Properties
Molecular Weight: 394.383 g/mol	logS: -5.08864	SlogP: 1.13332	Reactive groups: 1

Topological Properties
Globularity: 0.0201372	Sterimol/B1: 3.12134	Sterimol/B2: 3.995	Sterimol/B3: 3.99976
Sterimol/B4: 4.64672	Sterimol/L: 23.6884

Surface and Volume Properties
Accessible surface: 689.733	Positive charged surface: 386.439	Negative charged surface: 303.294	Volume: 357.75
Hydrophobic surface: 478.549	Hydrophilic surface: 211.184

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.