MMsINC Database Search


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MMsINC code: MMs02501426

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

O(C(c1ccccc1)(c1ccccc1)c1ccccc1)CCCO

InChI:

InChI=1/C22H22O2/c23-17-10-18-24-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21/h1-9,11-16,23H,10,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.938 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.03611	SlogP: 4.689	Reactive groups: 0

Topological Properties
Globularity: 0.522129	Sterimol/B1: 2.36558	Sterimol/B2: 2.97561	Sterimol/B3: 7.78107
Sterimol/B4: 9.34436	Sterimol/L: 14.1864

Surface and Volume Properties
Accessible surface: 581.915	Positive charged surface: 362.749	Negative charged surface: 219.166	Volume: 327.625
Hydrophobic surface: 526.03	Hydrophilic surface: 55.885

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.