MMsINC Database Search


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MMsINC code: MMs02262731

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1ccc(OC)cc1O

InChI:

InChI=1/C18H22O5/c1-20-14-8-7-13(15(19)11-14)6-5-12-9-16(21-2)18(23-4)17(10-12)22-3/h7-11,19H,5-6H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.254 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -3.4023	SlogP: 3.21174	Reactive groups: 0

Topological Properties
Globularity: 0.0238108	Sterimol/B1: 2.22891	Sterimol/B2: 3.2468	Sterimol/B3: 5.32694
Sterimol/B4: 6.51196	Sterimol/L: 18.4766

Surface and Volume Properties
Accessible surface: 604.546	Positive charged surface: 483.612	Negative charged surface: 120.934	Volume: 312.25
Hydrophobic surface: 535.709	Hydrophilic surface: 68.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.