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MMsINC code: MMs01852133

Type: Ionized
Formula: C₂₂H₂₄NO₅+

SMILES:

O1C=C(Oc2ccccc2OCC)C(=O)c2c1c(C[NH+]1CCCC1)c(O)cc2

InChI:

InChI=1/C22H23NO5/c1-2-26-18-7-3-4-8-19(18)28-20-14-27-22-15(21(20)25)9-10-17(24)16(22)13-23-11-5-6-12-23/h3-4,7-10,14,24H,2,5-6,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6387 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -4.71561	SlogP: 2.7315	Reactive groups: 1

Topological Properties
Globularity: 0.145621	Sterimol/B1: 2.10842	Sterimol/B2: 2.6531	Sterimol/B3: 7.49077
Sterimol/B4: 8.06834	Sterimol/L: 15.9654

Surface and Volume Properties
Accessible surface: 678.986	Positive charged surface: 474.894	Negative charged surface: 204.092	Volume: 370.25
Hydrophobic surface: 560.638	Hydrophilic surface: 118.348

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:

MMs01852132
IBS-ZINC02401668