MMsINC Database Search


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MMsINC code: MMs02100790

Type: Neutral
Formula: C₂₂H₂₀O

SMILES:

OC1CC(Cc2c1cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H20O/c23-22-15-20(14-19-8-4-5-9-21(19)22)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-13,20,22-23H,14-15H2/t20-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5741 kcal/mol

Physical Properties
Molecular Weight: 300.401 g/mol	logS: -5.9853	SlogP: 5.21247	Reactive groups: 0

Topological Properties
Globularity: 0.0602023	Sterimol/B1: 3.26625	Sterimol/B2: 3.50365	Sterimol/B3: 3.54811
Sterimol/B4: 4.6772	Sterimol/L: 18.4997

Surface and Volume Properties
Accessible surface: 562.944	Positive charged surface: 306.313	Negative charged surface: 245.561	Volume: 313.375
Hydrophobic surface: 522.388	Hydrophilic surface: 40.556

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.