MMsINC Database Search


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MMsINC code: MMs01353843

Type: Neutral
Formula: C₂₂H₂₁NO₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)Nc1ccc(cc1)CC)C)=O)cccc2

InChI:

InChI=1/C22H21NO4/c1-3-15-8-10-18(11-9-15)23-21(25)14(2)27-22(26)19-12-16-6-4-5-7-17(16)13-20(19)24/h4-14,24H,3H2,1-2H3,(H,23,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.269 kcal/mol

Physical Properties
Molecular Weight: 363.413 g/mol	logS: -6.59532	SlogP: 4.29177	Reactive groups: 0

Topological Properties
Globularity: 0.0286611	Sterimol/B1: 3.49262	Sterimol/B2: 3.66734	Sterimol/B3: 4.33883
Sterimol/B4: 6.1662	Sterimol/L: 19.9783

Surface and Volume Properties
Accessible surface: 652.678	Positive charged surface: 387.702	Negative charged surface: 255.214	Volume: 353.75
Hydrophobic surface: 506.999	Hydrophilic surface: 145.679

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

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.