MMsINC Database Search


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MMsINC code: MMs02352038

Type: Neutral
Formula: C₂₀H₂₆N₂O₆

SMILES:

O(C(=O)c1c(-c2[nH]c(C)c(C(OCC)=O)c2C)c([nH]c1C)C(OCC)=O)CC

InChI:

InChI=1/C20H26N2O6/c1-7-26-18(23)13-10(4)16(21-11(13)5)15-14(19(24)27-8-2)12(6)22-17(15)20(25)28-9-3/h21-22H,7-9H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1342 kcal/mol

Physical Properties
Molecular Weight: 390.436 g/mol	logS: -3.73349	SlogP: 3.46516	Reactive groups: 0

Topological Properties
Globularity: 0.160648	Sterimol/B1: 3.37377	Sterimol/B2: 5.70891	Sterimol/B3: 6.57558
Sterimol/B4: 9.09009	Sterimol/L: 16.0639

Surface and Volume Properties
Accessible surface: 733.335	Positive charged surface: 502.21	Negative charged surface: 231.125	Volume: 376.5
Hydrophobic surface: 526.482	Hydrophilic surface: 206.853

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.