MMsINC Database Search


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MMsINC code: MMs00746135

Type: Neutral
Formula: C₂₁H₂₈O₄

SMILES:

O(C(C)C)c1ccccc1OCCCCOc1ccc(cc1OC)C

InChI:

InChI=1/C21H28O4/c1-16(2)25-20-10-6-5-9-18(20)23-13-7-8-14-24-19-12-11-17(3)15-21(19)22-4/h5-6,9-12,15-16H,7-8,13-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.344 kcal/mol

Physical Properties
Molecular Weight: 344.451 g/mol	logS: -4.91262	SlogP: 5.02882	Reactive groups: 0

Topological Properties
Globularity: 0.0140372	Sterimol/B1: 2.7923	Sterimol/B2: 3.25314	Sterimol/B3: 3.32489
Sterimol/B4: 8.00058	Sterimol/L: 20.0099

Surface and Volume Properties
Accessible surface: 695.639	Positive charged surface: 500.17	Negative charged surface: 195.469	Volume: 359.375
Hydrophobic surface: 631.335	Hydrophilic surface: 64.304

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.