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MMsINC code: MMs01790429

Type: Ionized
Formula: C₂₂H₂₄NO₄+

SMILES:

O1C(C[NH+](CC1C)CC1=CC(Oc2c1cc(O)c(c2)-c1ccccc1)=O)C

InChI:

InChI=1/C22H23NO4/c1-14-11-23(12-15(2)26-14)13-17-8-22(25)27-21-10-18(20(24)9-19(17)21)16-6-4-3-5-7-16/h3-10,14-15,24H,11-13H2,1-2H3/p+1/t14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.152 kcal/mol

Physical Properties
Molecular Weight: 366.437 g/mol	logS: -5.66442	SlogP: 2.0537	Reactive groups: 0

Topological Properties
Globularity: 0.0857484	Sterimol/B1: 2.74313	Sterimol/B2: 4.14749	Sterimol/B3: 4.73702
Sterimol/B4: 7.33234	Sterimol/L: 18.1191

Surface and Volume Properties
Accessible surface: 637.905	Positive charged surface: 415.697	Negative charged surface: 220.929	Volume: 361.25
Hydrophobic surface: 468.941	Hydrophilic surface: 168.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01790428
IBS-ZINC02122108