MMsINC Database Search


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MMsINC code: MMs01282125

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O=C1N(CC(OCC(=O)c2c(C(OCC)=O)c([nH]c2C)C)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C21H26N2O7/c1-4-29-21(28)18-12(3)22-11(2)17(18)15(24)10-30-16(25)9-23-19(26)13-7-5-6-8-14(13)20(23)27/h13-14,22H,4-10H2,1-3H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0895 kcal/mol

Physical Properties
Molecular Weight: 418.446 g/mol	logS: -3.57541	SlogP: 1.70934	Reactive groups: 1

Topological Properties
Globularity: 0.0541009	Sterimol/B1: 2.47832	Sterimol/B2: 3.46651	Sterimol/B3: 4.65454
Sterimol/B4: 10.2679	Sterimol/L: 19.0269

Surface and Volume Properties
Accessible surface: 727.069	Positive charged surface: 467.514	Negative charged surface: 259.555	Volume: 388.125
Hydrophobic surface: 494.217	Hydrophilic surface: 232.852

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.