MMsINC Database Search


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MMsINC code: MMs01038554

Type: Neutral
Formula: C₂₂H₂₅NO₅

SMILES:

O1c2c(N(CC1C(OC)=O)C(=O)C(Oc1ccc(cc1)C(C)C)C)cccc2

InChI:

InChI=1/C22H25NO5/c1-14(2)16-9-11-17(12-10-16)27-15(3)21(24)23-13-20(22(25)26-4)28-19-8-6-5-7-18(19)23/h5-12,14-15,20H,13H2,1-4H3/t15-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.479 kcal/mol

Physical Properties
Molecular Weight: 383.444 g/mol	logS: -5.76466	SlogP: 3.5445	Reactive groups: 0

Topological Properties
Globularity: 0.0666304	Sterimol/B1: 2.23184	Sterimol/B2: 5.8826	Sterimol/B3: 6.36114
Sterimol/B4: 7.00676	Sterimol/L: 17.9465

Surface and Volume Properties
Accessible surface: 678.781	Positive charged surface: 440.058	Negative charged surface: 238.723	Volume: 370.75
Hydrophobic surface: 545.198	Hydrophilic surface: 133.583

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