MMsINC Database Search


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MMsINC code: MMs00745765

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O(CCCCOc1ccc(cc1)CC)c1ccc(cc1OC)C

InChI:

InChI=1/C20H26O3/c1-4-17-8-10-18(11-9-17)22-13-5-6-14-23-19-12-7-16(2)15-20(19)21-3/h7-12,15H,4-6,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5439 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -5.19696	SlogP: 4.80399	Reactive groups: 0

Topological Properties
Globularity: 0.0116539	Sterimol/B1: 2.03679	Sterimol/B2: 3.59419	Sterimol/B3: 4.91805
Sterimol/B4: 5.07165	Sterimol/L: 21.6942

Surface and Volume Properties
Accessible surface: 665.26	Positive charged surface: 470.185	Negative charged surface: 195.075	Volume: 334.375
Hydrophobic surface: 621.938	Hydrophilic surface: 43.322

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.