MMsINC Database Search


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MMsINC code: MMs01938355

Type: Neutral
Formula: C₂₃H₂₅NO₅

SMILES:

O1c2c(C(C)=C(C)C1=O)c(OCC(=O)NCCc1ccc(OC)cc1)cc(c2)C

InChI:

InChI=1/C23H25NO5/c1-14-11-19(22-15(2)16(3)23(26)29-20(22)12-14)28-13-21(25)24-10-9-17-5-7-18(27-4)8-6-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.478 kcal/mol

Physical Properties
Molecular Weight: 395.455 g/mol	logS: -5.69497	SlogP: 3.45369	Reactive groups: 0

Topological Properties
Globularity: 0.0254641	Sterimol/B1: 2.01416	Sterimol/B2: 3.10618	Sterimol/B3: 4.25167
Sterimol/B4: 9.94002	Sterimol/L: 21.2042

Surface and Volume Properties
Accessible surface: 704.129	Positive charged surface: 471.904	Negative charged surface: 232.225	Volume: 382
Hydrophobic surface: 589.591	Hydrophilic surface: 114.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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.