MMsINC Database Search


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MMsINC code: MMs03317039

Type: Neutral
Formula: C₁₉H₂₉NO₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)N1CCC(CC1)C

InChI:

InChI=1/C19H29NO4/c1-5-22-16-12-15(13-17(23-6-2)18(16)24-7-3)19(21)20-10-8-14(4)9-11-20/h12-14H,5-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3079 kcal/mol

Physical Properties
Molecular Weight: 335.444 g/mol	logS: -3.82716	SlogP: 3.7548	Reactive groups: 0

Topological Properties
Globularity: 0.128548	Sterimol/B1: 2.54112	Sterimol/B2: 3.99704	Sterimol/B3: 4.19603
Sterimol/B4: 11.2624	Sterimol/L: 15.6552

Surface and Volume Properties
Accessible surface: 648.174	Positive charged surface: 494.138	Negative charged surface: 154.036	Volume: 344.25
Hydrophobic surface: 513.709	Hydrophilic surface: 134.465

Pharmacophoric Properties
Hydrogen bond donors: 0	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.