MMsINC Database Search


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MMsINC code: MMs02906614

Type: Neutral
Formula: C₂₇H₃₀O₃

SMILES:

O(C(=O)CCCOc1ccc(cc1)C(CC)(C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C27H30O3/c1-4-27(2,3)22-16-18-23(19-17-22)29-20-10-15-26(28)30-25-14-9-8-13-24(25)21-11-6-5-7-12-21/h5-9,11-14,16-19H,4,10,15,20H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.821 kcal/mol

Physical Properties
Molecular Weight: 402.534 g/mol	logS: -8.62063	SlogP: 6.8058	Reactive groups: 0

Topological Properties
Globularity: 0.0465722	Sterimol/B1: 2.51924	Sterimol/B2: 5.50047	Sterimol/B3: 5.75008
Sterimol/B4: 5.88593	Sterimol/L: 21.2242

Surface and Volume Properties
Accessible surface: 740.523	Positive charged surface: 462.947	Negative charged surface: 274.609	Volume: 422.125
Hydrophobic surface: 655.632	Hydrophilic surface: 84.891

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.