MMsINC Database Search


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MMsINC code: MMs02906410

Type: Neutral
Formula: C₂₇H₃₀O₄

SMILES:

O(C(=O)CCc1cc(OCC)c(OCCCC)cc1)c1ccccc1-c1ccccc1

InChI:

InChI=1/C27H30O4/c1-3-5-19-30-25-17-15-21(20-26(25)29-4-2)16-18-27(28)31-24-14-10-9-13-23(24)22-11-7-6-8-12-22/h6-15,17,20H,3-5,16,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.375 kcal/mol

Physical Properties
Molecular Weight: 418.533 g/mol	logS: -7.34088	SlogP: 6.46937	Reactive groups: 0

Topological Properties
Globularity: 0.0323724	Sterimol/B1: 3.45289	Sterimol/B2: 3.96904	Sterimol/B3: 4.5675
Sterimol/B4: 8.02518	Sterimol/L: 21.8064

Surface and Volume Properties
Accessible surface: 786.475	Positive charged surface: 519.763	Negative charged surface: 263.247	Volume: 432.75
Hydrophobic surface: 704.146	Hydrophilic surface: 82.329

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: 0

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Ions/Tautomers related molecules: no related molecules available.