MMsINC Database Search


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MMsINC code: MMs00805279

Type: Neutral
Formula: C₁₇H₂₇NO₄

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)NC(C(C)C)C(C)C

InChI:

InChI=1/C17H27NO4/c1-10(2)15(11(3)4)18-17(19)12-8-13(20-5)16(22-7)14(9-12)21-6/h8-11,15H,1-7H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.96 kcal/mol

Physical Properties
Molecular Weight: 309.406 g/mol	logS: -3.14365	SlogP: 3.1228	Reactive groups: 0

Topological Properties
Globularity: 0.133494	Sterimol/B1: 3.50005	Sterimol/B2: 5.30334	Sterimol/B3: 5.40534
Sterimol/B4: 5.9601	Sterimol/L: 15.3935

Surface and Volume Properties
Accessible surface: 582.794	Positive charged surface: 459.775	Negative charged surface: 123.019	Volume: 317.75
Hydrophobic surface: 469.382	Hydrophilic surface: 113.412

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.