MMsINC Database Search


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MMsINC code: MMs03348959

Type: Ionized
Formula: C₂₀H₂₂NO₃+

SMILES:

O1C=2C(C=CC(=O)C=2C[NH+](C)C)=C(O)C(CC)=C1c1ccccc1

InChI:

InChI=1/C20H21NO3/c1-4-14-18(23)15-10-11-17(22)16(12-21(2)3)20(15)24-19(14)13-8-6-5-7-9-13/h5-11,23H,4,12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1645 kcal/mol

Physical Properties
Molecular Weight: 324.4 g/mol	logS: -4.58185	SlogP: 2.1875	Reactive groups: 1

Topological Properties
Globularity: 0.10278	Sterimol/B1: 3.03436	Sterimol/B2: 3.86592	Sterimol/B3: 4.22525
Sterimol/B4: 7.98964	Sterimol/L: 14.0003

Surface and Volume Properties
Accessible surface: 588.079	Positive charged surface: 409.955	Negative charged surface: 172.717	Volume: 328.875
Hydrophobic surface: 461.466	Hydrophilic surface: 126.613

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03348958
PUBCHEM-ZINC05688521