MMsINC Database Search


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MMsINC code: MMs00263771

Type: Neutral
Formula: C₂₁H₃₀O₄

SMILES:

O1c2c(C(C)=C(CCC)C1=O)c(OCCCC)cc(OCCCC)c2

InChI:

InChI=1/C21H30O4/c1-5-8-11-23-16-13-18(24-12-9-6-2)20-15(4)17(10-7-3)21(22)25-19(20)14-16/h13-14H,5-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9793 kcal/mol

Physical Properties
Molecular Weight: 346.467 g/mol	logS: -6.33795	SlogP: 5.537	Reactive groups: 0

Topological Properties
Globularity: 0.0282437	Sterimol/B1: 2.9128	Sterimol/B2: 2.96682	Sterimol/B3: 5.91357
Sterimol/B4: 9.14768	Sterimol/L: 18.1414

Surface and Volume Properties
Accessible surface: 677.805	Positive charged surface: 490.546	Negative charged surface: 187.259	Volume: 362.5
Hydrophobic surface: 547.757	Hydrophilic surface: 130.048

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.