MMsINC Database Search


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MMsINC code: MMs01394228

Type: Neutral
Formula: C₂₁H₂₆N₂O₆

SMILES:

o1cccc1CNC(=O)NC(=O)COC(=O)c1cc(cc(C(C)C)c1O)C(C)C

InChI:

InChI=1/C21H26N2O6/c1-12(2)14-8-16(13(3)4)19(25)17(9-14)20(26)29-11-18(24)23-21(27)22-10-15-6-5-7-28-15/h5-9,12-13,25H,10-11H2,1-4H3,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1546 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -6.0205	SlogP: 3.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0286099	Sterimol/B1: 2.4418	Sterimol/B2: 2.5695	Sterimol/B3: 4.87018
Sterimol/B4: 7.99555	Sterimol/L: 21.8169

Surface and Volume Properties
Accessible surface: 724.62	Positive charged surface: 467.564	Negative charged surface: 257.055	Volume: 383
Hydrophobic surface: 460.35	Hydrophilic surface: 264.27

Pharmacophoric Properties
Hydrogen bond donors: 3	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.