MMsINC Database Search


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MMsINC code: MMs03239464

Type: Neutral
Formula: C₁₉H₂₈O₃

SMILES:

O(C(=O)CCCCCCCCC(=O)CCc1ccccc1)C

InChI:

InChI=1/C19H28O3/c1-22-19(21)14-10-5-3-2-4-9-13-18(20)16-15-17-11-7-6-8-12-17/h6-8,11-12H,2-5,9-10,13-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.0231 kcal/mol

Physical Properties
Molecular Weight: 304.43 g/mol	logS: -4.26961	SlogP: 4.48207	Reactive groups: 1

Topological Properties
Globularity: 0.0207165	Sterimol/B1: 2.63034	Sterimol/B2: 3.62874	Sterimol/B3: 3.66897
Sterimol/B4: 4.02225	Sterimol/L: 24.7415

Surface and Volume Properties
Accessible surface: 670.277	Positive charged surface: 487.24	Negative charged surface: 183.037	Volume: 334.75
Hydrophobic surface: 599.108	Hydrophilic surface: 71.169

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.