MMsINC Database Search


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MMsINC code: MMs00505225

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1C(C(O)(C2(CCCC2)C1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H20O3/c21-18-19(13-7-8-14-19)20(22,16-11-5-2-6-12-16)17(23-18)15-9-3-1-4-10-15/h1-6,9-12,17,22H,7-8,13-14H2/t17-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.069 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -4.69467	SlogP: 4.1397	Reactive groups: 0

Topological Properties
Globularity: 0.25639	Sterimol/B1: 3.55748	Sterimol/B2: 3.70384	Sterimol/B3: 4.26467
Sterimol/B4: 6.13854	Sterimol/L: 13.3094

Surface and Volume Properties
Accessible surface: 490.403	Positive charged surface: 316.609	Negative charged surface: 173.794	Volume: 298.5
Hydrophobic surface: 420.661	Hydrophilic surface: 69.742

Pharmacophoric Properties
Hydrogen bond donors: 1	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.