MMsINC Database Search


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MMsINC code: MMs02438912

Type: Neutral
Formula: C₂₂H₂₀O₂

SMILES:

OC(=O)c1ccccc1C(c1ccccc1C)c1ccccc1C

InChI:

InChI=1/C22H20O2/c1-15-9-3-5-11-17(15)21(18-12-6-4-10-16(18)2)19-13-7-8-14-20(19)22(23)24/h3-14,21H,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.072 kcal/mol

Physical Properties
Molecular Weight: 316.4 g/mol	logS: -6.06096	SlogP: 5.18184	Reactive groups: 0

Topological Properties
Globularity: 0.670031	Sterimol/B1: 2.91119	Sterimol/B2: 3.02556	Sterimol/B3: 6.63108
Sterimol/B4: 8.25303	Sterimol/L: 11.5403

Surface and Volume Properties
Accessible surface: 532.485	Positive charged surface: 303.073	Negative charged surface: 229.411	Volume: 321.875
Hydrophobic surface: 465.283	Hydrophilic surface: 67.202

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs02438913
NCID-ZINC05085565