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MMsINC code: MMs01875429

Type: Ionized
Formula: C₂₀H₂₀NO₆+

SMILES:

O1CC[NH+](CC1)Cc1c(O)c2c(cc1O)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:

InChI=1/C20H19NO6/c1-10-6-11-16(15(23)7-10)20(26)17-12(18(11)24)8-14(22)13(19(17)25)9-21-2-4-27-5-3-21/h6-8,22-23,25H,2-5,9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.0219 kcal/mol

Physical Properties
Molecular Weight: 370.381 g/mol	logS: -3.41161	SlogP: 0.56872	Reactive groups: 0

Topological Properties
Globularity: 0.0402072	Sterimol/B1: 3.36154	Sterimol/B2: 3.66121	Sterimol/B3: 4.07071
Sterimol/B4: 5.7624	Sterimol/L: 18.3589

Surface and Volume Properties
Accessible surface: 587.065	Positive charged surface: 417.361	Negative charged surface: 169.705	Volume: 331.75
Hydrophobic surface: 406.01	Hydrophilic surface: 181.055

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs01875428
IBS-ZINC04028026