MMsINC Database Search


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MMsINC code: MMs03483159

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

O(C)c1cc(ccc1O)CCCCc1cc(OC)c(O)cc1

InChI:

InChI=1/C18H22O4/c1-21-17-11-13(7-9-15(17)19)5-3-4-6-14-8-10-16(20)18(12-14)22-2/h7-12,19-20H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0622 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -4.28348	SlogP: 3.68034	Reactive groups: 0

Topological Properties
Globularity: 0.0247711	Sterimol/B1: 2.31794	Sterimol/B2: 3.03991	Sterimol/B3: 3.11806
Sterimol/B4: 7.19618	Sterimol/L: 17.5918

Surface and Volume Properties
Accessible surface: 597.043	Positive charged surface: 437.216	Negative charged surface: 159.828	Volume: 306.625
Hydrophobic surface: 481.133	Hydrophilic surface: 115.91

Pharmacophoric Properties
Hydrogen bond donors: 2	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.