MMsINC Database Search


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MMsINC code: MMs02906398

Type: Neutral
Formula: C₂₆H₃₆O₄

SMILES:

O(C(=O)CCc1cc(OCC)c(OCCCC)cc1)c1ccc(cc1C(C)(C)C)C

InChI:

InChI=1/C26H36O4/c1-7-9-16-29-23-14-11-20(18-24(23)28-8-2)12-15-25(27)30-22-13-10-19(3)17-21(22)26(4,5)6/h10-11,13-14,17-18H,7-9,12,15-16H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.844 kcal/mol

Physical Properties
Molecular Weight: 412.57 g/mol	logS: -7.09455	SlogP: 6.40829	Reactive groups: 0

Topological Properties
Globularity: 0.0267819	Sterimol/B1: 3.08883	Sterimol/B2: 3.73057	Sterimol/B3: 3.7565
Sterimol/B4: 9.74208	Sterimol/L: 22.35

Surface and Volume Properties
Accessible surface: 793.456	Positive charged surface: 554.998	Negative charged surface: 238.457	Volume: 438.75
Hydrophobic surface: 670.666	Hydrophilic surface: 122.79

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.