MMsINC Database Search


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MMsINC code: MMs00946620

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CCC(=O)NCc2ccccc2OC)C1=O

InChI:

InChI=1/C22H23NO5/c1-13-16-8-10-18(24)14(2)21(16)28-22(26)17(13)9-11-20(25)23-12-15-6-4-5-7-19(15)27-3/h4-8,10,24H,9,11-12H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6856 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.6642	SlogP: 3.76472	Reactive groups: 0

Topological Properties
Globularity: 0.0561945	Sterimol/B1: 2.08476	Sterimol/B2: 3.65891	Sterimol/B3: 4.48151
Sterimol/B4: 7.67519	Sterimol/L: 19.269

Surface and Volume Properties
Accessible surface: 668.139	Positive charged surface: 435.772	Negative charged surface: 232.367	Volume: 365.375
Hydrophobic surface: 526.726	Hydrophilic surface: 141.413

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.