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MMsINC code: MMs01853921

Type: Ionized
Formula: C₂₂H₂₄NO₅+

SMILES:

O1c2c(ccc(O)c2C[NH+]2CCCC2)C(=O)C(Oc2ccccc2OC)=C1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4568 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -4.69456	SlogP: 2.7315	Reactive groups: 1

Topological Properties
Globularity: 0.122676	Sterimol/B1: 2.48192	Sterimol/B2: 3.72248	Sterimol/B3: 6.83862
Sterimol/B4: 7.08632	Sterimol/L: 16.5223

Surface and Volume Properties
Accessible surface: 643.871	Positive charged surface: 462.636	Negative charged surface: 181.235	Volume: 367.375
Hydrophobic surface: 556.735	Hydrophilic surface: 87.136

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:

MMs01853920
IBS-ZINC02407013