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MMsINC code: MMs01809069

Type: Neutral
Formula: C₂₂H₁₈O₂

SMILES:

OC(=O)c1ccc(cc1)C1CC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H18O2/c23-21(24)17-13-11-16(12-14-17)20-15-22(20,18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,20H,15H2,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8492 kcal/mol

Physical Properties
Molecular Weight: 314.384 g/mol	logS: -5.90122	SlogP: 4.8584	Reactive groups: 0

Topological Properties
Globularity: 0.147587	Sterimol/B1: 3.51264	Sterimol/B2: 3.57921	Sterimol/B3: 4.73763
Sterimol/B4: 6.50911	Sterimol/L: 16.0374

Surface and Volume Properties
Accessible surface: 549.958	Positive charged surface: 309.986	Negative charged surface: 239.972	Volume: 320.5
Hydrophobic surface: 436.551	Hydrophilic surface: 113.407

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

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Ions/Tautomers related molecules

MMs01809070
IBS-ZINC02227519