MMsINC Database Search


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MMsINC code: MMs02855452

Type: Ionized
Formula: C₂₁H₂₄NO₄+

SMILES:

O1c2c(cccc2OCC[NH+](C)C)C(=O)C(c2ccc(OC)cc2)=C1C

InChI:

InChI=1/C21H23NO4/c1-14-19(15-8-10-16(24-4)11-9-15)20(23)17-6-5-7-18(21(17)26-14)25-13-12-22(2)3/h5-11H,12-13H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0542 kcal/mol

Physical Properties
Molecular Weight: 354.426 g/mol	logS: -4.5397	SlogP: 2.2248	Reactive groups: 1

Topological Properties
Globularity: 0.0625226	Sterimol/B1: 2.45955	Sterimol/B2: 3.75538	Sterimol/B3: 4.72038
Sterimol/B4: 8.07764	Sterimol/L: 17.0456

Surface and Volume Properties
Accessible surface: 604.324	Positive charged surface: 449.455	Negative charged surface: 154.869	Volume: 356.875
Hydrophobic surface: 514.139	Hydrophilic surface: 90.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02855451
PUBCHEM-ZINC02019874