MMsINC Database Search


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MMsINC code: MMs02250295

Type: Neutral
Formula: C₂₂H₂₆O₂

SMILES:

O(C(=O)C1(CC(CC1)C(C)C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C22H26O2/c1-16(2)18-13-14-22(3,15-18)21(23)24-20-12-8-7-11-19(20)17-9-5-4-6-10-17/h4-12,16,18H,13-15H2,1-3H3/t18-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9328 kcal/mol

Physical Properties
Molecular Weight: 322.448 g/mol	logS: -7.24415	SlogP: 5.7214	Reactive groups: 0

Topological Properties
Globularity: 0.136182	Sterimol/B1: 2.27627	Sterimol/B2: 4.94507	Sterimol/B3: 5.86277
Sterimol/B4: 7.19136	Sterimol/L: 14.7377

Surface and Volume Properties
Accessible surface: 582.857	Positive charged surface: 374.595	Negative charged surface: 205.742	Volume: 343.875
Hydrophobic surface: 515.491	Hydrophilic surface: 67.366

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.