MMsINC Database Search


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MMsINC code: MMs02550319

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

OC(c1cc(ccc1)C)(c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C22H22O/c1-16-10-12-19(13-11-16)22(23,20-8-4-6-17(2)14-20)21-9-5-7-18(3)15-21/h4-15,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.9 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -6.11346	SlogP: 5.20756	Reactive groups: 0

Topological Properties
Globularity: 0.257358	Sterimol/B1: 2.77685	Sterimol/B2: 3.93574	Sterimol/B3: 4.46018
Sterimol/B4: 9.36543	Sterimol/L: 14.1118

Surface and Volume Properties
Accessible surface: 574.269	Positive charged surface: 342.547	Negative charged surface: 231.723	Volume: 321.5
Hydrophobic surface: 552.809	Hydrophilic surface: 21.46

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

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Ions/Tautomers related molecules: no related molecules available.