MMsINC Database Search


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MMsINC code: MMs02999221

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

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

InChI:

InChI=1/C22H22O2/c1-21(24-2,18-12-6-3-7-13-18)22(23,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17,23H,1-2H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=431.891 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.16155	SlogP: 5.1073	Reactive groups: 0

Topological Properties
Globularity: 0.516105	Sterimol/B1: 2.34022	Sterimol/B2: 4.73017	Sterimol/B3: 6.87699
Sterimol/B4: 6.98973	Sterimol/L: 11.4026

Surface and Volume Properties
Accessible surface: 509.815	Positive charged surface: 316.326	Negative charged surface: 193.489	Volume: 314.875
Hydrophobic surface: 459.887	Hydrophilic surface: 49.928

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.