MMsINC Database Search


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MMsINC code: MMs02706912

Type: Neutral
Formula: C₁₆H₂₃NO₄

SMILES:

O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NCC(C)C

InChI:

InChI=1/C16H23NO4/c1-11(2)10-17-14(18)9-7-12-6-8-13(19-3)16(21-5)15(12)20-4/h6-9,11H,10H2,1-5H3,(H,17,18)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2403 kcal/mol

Physical Properties
Molecular Weight: 293.363 g/mol	logS: -2.91872	SlogP: 2.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0352415	Sterimol/B1: 2.39774	Sterimol/B2: 3.77225	Sterimol/B3: 4.13163
Sterimol/B4: 6.81932	Sterimol/L: 17.3749

Surface and Volume Properties
Accessible surface: 589.483	Positive charged surface: 454.44	Negative charged surface: 135.044	Volume: 297.625
Hydrophobic surface: 485.915	Hydrophilic surface: 103.568

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.