MMsINC Database Search


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MMsINC code: MMs02262732

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O(C)c1c(OC)cc(cc1OC)CCc1cc(O)c(OC)cc1

InChI:

InChI=1/C18H22O5/c1-20-15-8-7-12(9-14(15)19)5-6-13-10-16(21-2)18(23-4)17(11-13)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)=113.193 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -3.71575	SlogP: 3.21174	Reactive groups: 0

Topological Properties
Globularity: 0.0224881	Sterimol/B1: 2.2813	Sterimol/B2: 3.32738	Sterimol/B3: 5.10777
Sterimol/B4: 6.73845	Sterimol/L: 18.4543

Surface and Volume Properties
Accessible surface: 608.491	Positive charged surface: 488.615	Negative charged surface: 119.876	Volume: 314.375
Hydrophobic surface: 528.92	Hydrophilic surface: 79.571

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.