MMsINC Database Search


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MMsINC code: MMs02301219

Type: Neutral
Formula: C₁₈H₂₂O₃

SMILES:

Oc1cc(ccc1O)C(C(CC)c1ccc(O)cc1)CC

InChI:

InChI=1/C18H22O3/c1-3-15(12-5-8-14(19)9-6-12)16(4-2)13-7-10-17(20)18(21)11-13/h5-11,15-16,19-21H,3-4H2,1-2H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2075 kcal/mol

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

Topological Properties
Globularity: 0.380162	Sterimol/B1: 2.12347	Sterimol/B2: 2.42339	Sterimol/B3: 6.20519
Sterimol/B4: 8.86447	Sterimol/L: 12.1371

Surface and Volume Properties
Accessible surface: 501.324	Positive charged surface: 333.383	Negative charged surface: 167.941	Volume: 288.875
Hydrophobic surface: 317.139	Hydrophilic surface: 184.185

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.