MMsINC Database Search


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MMsINC code: MMs01282849

Type: Neutral
Formula: C₂₁H₂₆N₂O₇

SMILES:

O=C1N(CC(OCC(=O)c2[nH]c(C)c(C(OCC)=O)c2C)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C21H26N2O7/c1-4-29-21(28)17-11(2)18(22-12(17)3)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)=63.6634 kcal/mol

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

Topological Properties
Globularity: 0.0342099	Sterimol/B1: 2.48664	Sterimol/B2: 4.56447	Sterimol/B3: 4.76844
Sterimol/B4: 5.63199	Sterimol/L: 22.5473

Surface and Volume Properties
Accessible surface: 732.63	Positive charged surface: 480.405	Negative charged surface: 252.226	Volume: 382.625
Hydrophobic surface: 505.096	Hydrophilic surface: 227.534

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.