MMsINC Database Search


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MMsINC code: MMs02301288

Type: Neutral
Formula: C₂₁H₂₈N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(C)c(C)c1C(OCC)=O)C(OCC)=O)CC

InChI:

InChI=1/C21H28N2O6/c1-7-27-19(24)16-11(4)13(6)22-14(16)10-15-17(20(25)28-8-2)12(5)18(23-15)21(26)29-9-3/h22-23H,7-10H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1645 kcal/mol

Physical Properties
Molecular Weight: 404.463 g/mol	logS: -3.29416	SlogP: 3.38893	Reactive groups: 0

Topological Properties
Globularity: 0.135598	Sterimol/B1: 2.36635	Sterimol/B2: 2.51772	Sterimol/B3: 5.81616
Sterimol/B4: 11.4602	Sterimol/L: 16.3596

Surface and Volume Properties
Accessible surface: 706.263	Positive charged surface: 468.747	Negative charged surface: 237.515	Volume: 395
Hydrophobic surface: 513.376	Hydrophilic surface: 192.887

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.