MMsINC Database Search


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MMsINC code: MMs02906214

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(CC)c1cc(ccc1OCCCC)\C=C\C(=O)NC(C)(C)C

InChI:

InChI=1/C19H29NO3/c1-6-8-13-23-16-11-9-15(14-17(16)22-7-2)10-12-18(21)20-19(3,4)5/h9-12,14H,6-8,13H2,1-5H3,(H,20,21)/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.228 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -4.49063	SlogP: 4.1921	Reactive groups: 0

Topological Properties
Globularity: 0.0220588	Sterimol/B1: 2.51557	Sterimol/B2: 3.62315	Sterimol/B3: 3.62556
Sterimol/B4: 10.2136	Sterimol/L: 19.3642

Surface and Volume Properties
Accessible surface: 671.335	Positive charged surface: 472.252	Negative charged surface: 199.083	Volume: 342.125
Hydrophobic surface: 528.249	Hydrophilic surface: 143.086

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.