MMsINC Database Search


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MMsINC code: MMs00003146

Type: Neutral
Formula: C₁₈H₂₂O₄

SMILES:

Oc1cc(ccc1O)CC(C(Cc1cc(O)c(O)cc1)C)C

InChI:

InChI=1/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5272 kcal/mol

Physical Properties
Molecular Weight: 302.37 g/mol	logS: -4.48926	SlogP: 3.56634	Reactive groups: 0

Topological Properties
Globularity: 0.0896523	Sterimol/B1: 2.37519	Sterimol/B2: 3.24421	Sterimol/B3: 4.45373
Sterimol/B4: 6.16769	Sterimol/L: 17.3484

Surface and Volume Properties
Accessible surface: 551.217	Positive charged surface: 351.508	Negative charged surface: 199.708	Volume: 300
Hydrophobic surface: 322.011	Hydrophilic surface: 229.206

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.