MMsINC Database Search


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MMsINC code: MMs00746408

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(CCCOc1ccc(OCC)cc1)c1cc(ccc1)C(C)C

InChI:

InChI=1/C20H26O3/c1-4-21-18-9-11-19(12-10-18)22-13-6-14-23-20-8-5-7-17(15-20)16(2)3/h5,7-12,15-16H,4,6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.046 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -5.3637	SlogP: 5.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0152733	Sterimol/B1: 3.09134	Sterimol/B2: 3.62073	Sterimol/B3: 3.62698
Sterimol/B4: 6.41204	Sterimol/L: 21.7755

Surface and Volume Properties
Accessible surface: 654.878	Positive charged surface: 447.319	Negative charged surface: 207.56	Volume: 338
Hydrophobic surface: 573.041	Hydrophilic surface: 81.837

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: 1

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Ions/Tautomers related molecules: no related molecules available.