MMsINC Database Search


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MMsINC code: MMs00571467

Type: Ionized
Formula: C₂₀H₂₇N₂O₆+

SMILES:

O1CC[NH+](CC1)Cc1c2c(n(CC(OC)=O)c(C)c2C(OCC)=O)ccc1O

InChI:

InChI=1/C20H26N2O6/c1-4-28-20(25)18-13(2)22(12-17(24)26-3)15-5-6-16(23)14(19(15)18)11-21-7-9-27-10-8-21/h5-6,23H,4,7-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5953 kcal/mol

Physical Properties
Molecular Weight: 391.444 g/mol	logS: -2.77588	SlogP: 0.95292	Reactive groups: 1

Topological Properties
Globularity: 0.0992308	Sterimol/B1: 2.30813	Sterimol/B2: 2.59953	Sterimol/B3: 4.85266
Sterimol/B4: 11.2872	Sterimol/L: 17.1965

Surface and Volume Properties
Accessible surface: 641.926	Positive charged surface: 497.694	Negative charged surface: 141.162	Volume: 372.875
Hydrophobic surface: 506.892	Hydrophilic surface: 135.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00571466
CHEMBLOCK-ZINC04708373