MMsINC Database Search


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MMsINC code: MMs01924545

Type: Ionized
Formula: C₂₀H₂₂NO₅+

SMILES:

O1c2c(ccc(O)c2C[NH+](C)C)C(=O)C(Oc2ccc(OC)cc2)=C1C

InChI:

InChI=1/C20H21NO5/c1-12-19(26-14-7-5-13(24-4)6-8-14)18(23)15-9-10-17(22)16(11-21(2)3)20(15)25-12/h5-10,22H,11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3294 kcal/mol

Physical Properties
Molecular Weight: 356.398 g/mol	logS: -4.14218	SlogP: 2.1973	Reactive groups: 1

Topological Properties
Globularity: 0.0785	Sterimol/B1: 1.99113	Sterimol/B2: 3.82097	Sterimol/B3: 4.217
Sterimol/B4: 8.66705	Sterimol/L: 17.4384

Surface and Volume Properties
Accessible surface: 622.125	Positive charged surface: 461.286	Negative charged surface: 160.839	Volume: 344.875
Hydrophobic surface: 500.359	Hydrophilic surface: 121.766

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01924544
IBS-ZINC05149793