MMsINC Database Search


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MMsINC code: MMs01794708

Type: Ionized
Formula: C₂₀H₂₂NO₅+

SMILES:

O1c2c(OC1)cc1c(C([NH+](CC1)C)CC(=O)c1ccccc1O)c2OC

InChI:

InChI=1/C20H21NO5/c1-21-8-7-12-9-17-19(26-11-25-17)20(24-2)18(12)14(21)10-16(23)13-5-3-4-6-15(13)22/h3-6,9,14,22H,7-8,10-11H2,1-2H3/p+1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3332 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -3.04051	SlogP: 1.60987	Reactive groups: 0

Topological Properties
Globularity: 0.379412	Sterimol/B1: 2.42629	Sterimol/B2: 3.62802	Sterimol/B3: 5.92878
Sterimol/B4: 9.57024	Sterimol/L: 13.1165

Surface and Volume Properties
Accessible surface: 585.104	Positive charged surface: 442.41	Negative charged surface: 142.694	Volume: 335.25
Hydrophobic surface: 476.68	Hydrophilic surface: 108.424

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01794707
IBS-ZINC02139946