MMsINC Database Search


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MMsINC code: MMs03507215

Type: Neutral
Formula: C₂₂H₂₂O

SMILES:

Oc1ccc(cc1C(C)c1ccccc1)C(C)c1ccccc1

InChI:

InChI=1/C22H22O/c1-16(18-9-5-3-6-10-18)20-13-14-22(23)21(15-20)17(2)19-11-7-4-8-12-19/h3-17,23H,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.506 kcal/mol

Physical Properties
Molecular Weight: 302.417 g/mol	logS: -5.97268	SlogP: 5.6958	Reactive groups: 0

Topological Properties
Globularity: 0.180279	Sterimol/B1: 1.99342	Sterimol/B2: 3.44543	Sterimol/B3: 6.61847
Sterimol/B4: 6.75709	Sterimol/L: 15.6652

Surface and Volume Properties
Accessible surface: 577.967	Positive charged surface: 341.4	Negative charged surface: 236.567	Volume: 325.25
Hydrophobic surface: 499.129	Hydrophilic surface: 78.838

Pharmacophoric Properties
Hydrogen bond donors: 1	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.