MMsINC Database Search


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MMsINC code: MMs00721844

Type: Neutral
Formula: C₁₉H₂₉NO₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(=O)NC(CCCC(C)C)C

InChI:

InChI=1/C19H29NO3/c1-14(2)7-6-8-15(3)20-19(21)12-10-16-9-11-17(22-4)18(13-16)23-5/h9-15H,6-8H2,1-5H3,(H,20,21)/b12-10+/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2232 kcal/mol

Physical Properties
Molecular Weight: 319.445 g/mol	logS: -5.05466	SlogP: 4.048	Reactive groups: 0

Topological Properties
Globularity: 0.0681311	Sterimol/B1: 2.7628	Sterimol/B2: 3.50026	Sterimol/B3: 4.77722
Sterimol/B4: 7.98933	Sterimol/L: 18.1689

Surface and Volume Properties
Accessible surface: 659.852	Positive charged surface: 488.429	Negative charged surface: 171.424	Volume: 344.25
Hydrophobic surface: 543.235	Hydrophilic surface: 116.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.