MMsINC Database Search


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MMsINC code: MMs02306233

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1c(O)cc(cc1O)C(C(CC)c1ccccc1)CC

InChI:

InChI=1/C18H22O3/c1-3-14(12-8-6-5-7-9-12)15(4-2)13-10-16(19)18(21)17(20)11-13/h5-11,14-15,19-21H,3-4H2,1-2H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7553 kcal/mol

Physical Properties
Molecular Weight: 286.371 g/mol	logS: -4.85121	SlogP: 4.4908	Reactive groups: 0

Topological Properties
Globularity: 0.19771	Sterimol/B1: 2.32456	Sterimol/B2: 3.83068	Sterimol/B3: 4.40469
Sterimol/B4: 8.4437	Sterimol/L: 14.8209

Surface and Volume Properties
Accessible surface: 531.917	Positive charged surface: 352.539	Negative charged surface: 179.378	Volume: 293.25
Hydrophobic surface: 350.204	Hydrophilic surface: 181.713

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.