MMsINC Database Search


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MMsINC code: MMs00745180

Type: Neutral
Formula: C₂₁H₂₈O₃

SMILES:

O(CCCOc1ccc(cc1)C(CC)C)c1ccccc1OCC

InChI:

InChI=1/C21H28O3/c1-4-17(3)18-11-13-19(14-12-18)23-15-8-16-24-21-10-7-6-9-20(21)22-5-2/h6-7,9-14,17H,4-5,8,15-16H2,1-3H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8514 kcal/mol

Physical Properties
Molecular Weight: 328.452 g/mol	logS: -5.87892	SlogP: 5.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0185787	Sterimol/B1: 2.36698	Sterimol/B2: 4.87676	Sterimol/B3: 4.98894
Sterimol/B4: 5.43138	Sterimol/L: 20.8001

Surface and Volume Properties
Accessible surface: 684.452	Positive charged surface: 470.448	Negative charged surface: 214.003	Volume: 350.75
Hydrophobic surface: 603.192	Hydrophilic surface: 81.26

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.