MMsINC Database Search


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MMsINC code: MMs00786936

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(O)CO

InChI:

InChI=1/C22H22O3/c23-16-21(24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,23-24H,16-17H2/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.471 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -4.6318	SlogP: 3.6598	Reactive groups: 0

Topological Properties
Globularity: 0.507499	Sterimol/B1: 2.40831	Sterimol/B2: 3.06309	Sterimol/B3: 7.19732
Sterimol/B4: 9.2414	Sterimol/L: 14.1051

Surface and Volume Properties
Accessible surface: 577.399	Positive charged surface: 351.278	Negative charged surface: 226.121	Volume: 336.875
Hydrophobic surface: 489.211	Hydrophilic surface: 88.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.