MMsINC Database Search


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MMsINC code: MMs00745412

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CCOCCOc1ccccc1OCC)c1ccccc1CC=C

InChI:

InChI=1/C21H26O4/c1-3-9-18-10-5-6-11-19(18)24-16-14-22-15-17-25-21-13-8-7-12-20(21)23-4-2/h3,5-8,10-13H,1,4,9,14-17H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.685 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -4.95837	SlogP: 4.28817	Reactive groups: 0

Topological Properties
Globularity: 0.139428	Sterimol/B1: 2.23474	Sterimol/B2: 4.17117	Sterimol/B3: 4.7914
Sterimol/B4: 8.69769	Sterimol/L: 15.8994

Surface and Volume Properties
Accessible surface: 695.73	Positive charged surface: 485.172	Negative charged surface: 210.558	Volume: 358.625
Hydrophobic surface: 613.034	Hydrophilic surface: 82.696

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.