MMsINC Database Search


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MMsINC code: MMs01082868

Type: Neutral
Formula: C₂₄H₃₄O₅

SMILES:

O(CCOCCOc1ccc(cc1O)C(C)(C)C)c1cc(ccc1O)C(C)(C)C

InChI:

InChI=1/C24H34O5/c1-23(2,3)17-8-10-21(20(26)15-17)28-13-11-27-12-14-29-22-16-18(24(4,5)6)7-9-19(22)25/h7-10,15-16,25-26H,11-14H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.922 kcal/mol

Physical Properties
Molecular Weight: 402.531 g/mol	logS: -6.73788	SlogP: 5.1672	Reactive groups: 0

Topological Properties
Globularity: 0.0811639	Sterimol/B1: 3.84414	Sterimol/B2: 4.11212	Sterimol/B3: 6.13301
Sterimol/B4: 6.50776	Sterimol/L: 19.7778

Surface and Volume Properties
Accessible surface: 761.812	Positive charged surface: 544.742	Negative charged surface: 217.071	Volume: 416.625
Hydrophobic surface: 550.008	Hydrophilic surface: 211.804

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.