MMsINC Database Search


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MMsINC code: MMs00732429

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CC)c1cc(ccc1OCCOc1ccc(cc1)C(CC)C)C=O

InChI:

InChI=1/C21H26O4/c1-4-16(3)18-7-9-19(10-8-18)24-12-13-25-20-11-6-17(15-22)14-21(20)23-5-2/h6-11,14-16H,4-5,12-13H2,1-3H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6096 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -5.68326	SlogP: 4.8691	Reactive groups: 1

Topological Properties
Globularity: 0.0310279	Sterimol/B1: 3.5545	Sterimol/B2: 3.58373	Sterimol/B3: 4.35812
Sterimol/B4: 6.60876	Sterimol/L: 20.3967

Surface and Volume Properties
Accessible surface: 680.01	Positive charged surface: 470.681	Negative charged surface: 209.329	Volume: 356
Hydrophobic surface: 536.321	Hydrophilic surface: 143.689

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.