MMsINC Database Search


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MMsINC code: MMs03504694

Type: Neutral
Formula: C₂₂H₂₂O₂

SMILES:

OC(C)(c1cc(ccc1)C(O)(C)c1ccccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.327 kcal/mol

Physical Properties
Molecular Weight: 318.416 g/mol	logS: -5.11714	SlogP: 4.8212	Reactive groups: 0

Topological Properties
Globularity: 0.159525	Sterimol/B1: 2.11202	Sterimol/B2: 4.28658	Sterimol/B3: 4.42709
Sterimol/B4: 7.20185	Sterimol/L: 16.1255

Surface and Volume Properties
Accessible surface: 565.243	Positive charged surface: 313.913	Negative charged surface: 251.33	Volume: 325.875
Hydrophobic surface: 481.915	Hydrophilic surface: 83.328

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.