MMsINC Database Search


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MMsINC code: MMs03399707

Type: Neutral
Formula: C₂₀H₂₄O₂

SMILES:

O(C)c1ccccc1\C=C\c1ccc(OCCCCC)cc1

InChI:

InChI=1/C20H24O2/c1-3-4-7-16-22-19-14-11-17(12-15-19)10-13-18-8-5-6-9-20(18)21-2/h5-6,8-15H,3-4,7,16H2,1-2H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2577 kcal/mol

Physical Properties
Molecular Weight: 296.41 g/mol	logS: -5.60579	SlogP: 5.4346	Reactive groups: 0

Topological Properties
Globularity: 0.00724557	Sterimol/B1: 2.37626	Sterimol/B2: 2.38551	Sterimol/B3: 3.96927
Sterimol/B4: 6.98134	Sterimol/L: 20.7957

Surface and Volume Properties
Accessible surface: 628.079	Positive charged surface: 425.645	Negative charged surface: 202.434	Volume: 322.5
Hydrophobic surface: 595.028	Hydrophilic surface: 33.051

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.