MMsINC Database Search


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MMsINC code: MMs00747194

Type: Neutral
Formula: C₂₁H₂₆O₄

SMILES:

O(CCCOc1ccc(cc1OC)\C=C\C)c1ccc(cc1OC)C

InChI:

InChI=1/C21H26O4/c1-5-7-17-9-11-19(21(15-17)23-4)25-13-6-12-24-18-10-8-16(2)14-20(18)22-3/h5,7-11,14-15H,6,12-13H2,1-4H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.85 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -5.48352	SlogP: 4.89322	Reactive groups: 0

Topological Properties
Globularity: 0.00692432	Sterimol/B1: 2.38186	Sterimol/B2: 2.50798	Sterimol/B3: 2.57442
Sterimol/B4: 9.01975	Sterimol/L: 20.583

Surface and Volume Properties
Accessible surface: 696.992	Positive charged surface: 504.251	Negative charged surface: 192.741	Volume: 356.25
Hydrophobic surface: 654.215	Hydrophilic surface: 42.777

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.