MMsINC Database Search


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MMsINC code: MMs00760849

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)COc1ccc(cc1)-c1ccccc1)C1CCCCC1

InChI:

InChI=1/C20H22O3/c21-20(23-19-9-5-2-6-10-19)15-22-18-13-11-17(12-14-18)16-7-3-1-4-8-16/h1,3-4,7-8,11-14,19H,2,5-6,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5535 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.74095	SlogP: 4.6083	Reactive groups: 1

Topological Properties
Globularity: 0.0199705	Sterimol/B1: 3.26591	Sterimol/B2: 3.50182	Sterimol/B3: 3.52824
Sterimol/B4: 4.80302	Sterimol/L: 20.7821

Surface and Volume Properties
Accessible surface: 606.607	Positive charged surface: 368.578	Negative charged surface: 226.958	Volume: 318
Hydrophobic surface: 563.472	Hydrophilic surface: 43.135

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

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Ions/Tautomers related molecules: no related molecules available.