MMsINC Database Search


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MMsINC code: MMs00917347

Type: Neutral
Formula: C₂₀H₃₀O₃

SMILES:

O(C(=O)C1CCC(CC1)CCCCC)c1ccc(OCC)cc1

InChI:

InChI=1/C20H30O3/c1-3-5-6-7-16-8-10-17(11-9-16)20(21)23-19-14-12-18(13-15-19)22-4-2/h12-17H,3-11H2,1-2H3/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1821 kcal/mol

Physical Properties
Molecular Weight: 318.457 g/mol	logS: -6.53925	SlogP: 5.3774	Reactive groups: 0

Topological Properties
Globularity: 0.0250924	Sterimol/B1: 2.50786	Sterimol/B2: 3.13106	Sterimol/B3: 3.61337
Sterimol/B4: 5.20527	Sterimol/L: 22.9554

Surface and Volume Properties
Accessible surface: 652.866	Positive charged surface: 483.346	Negative charged surface: 169.52	Volume: 340
Hydrophobic surface: 573.957	Hydrophilic surface: 78.909

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.