MMsINC Database Search


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MMsINC code: MMs02250290

Type: Neutral
Formula: C₂₀H₂₈O₃

SMILES:

O(C(=O)COc1ccccc1)C1CCCCC1C1CCCCC1

InChI:

InChI=1/C20H28O3/c21-20(15-22-17-11-5-2-6-12-17)23-19-14-8-7-13-18(19)16-9-3-1-4-10-16/h2,5-6,11-12,16,18-19H,1,3-4,7-10,13-15H2/t18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7834 kcal/mol

Physical Properties
Molecular Weight: 316.441 g/mol	logS: -5.9904	SlogP: 4.7477	Reactive groups: 1

Topological Properties
Globularity: 0.0870118	Sterimol/B1: 3.4039	Sterimol/B2: 4.26209	Sterimol/B3: 5.22371
Sterimol/B4: 6.65434	Sterimol/L: 15.9664

Surface and Volume Properties
Accessible surface: 601.501	Positive charged surface: 416.064	Negative charged surface: 185.437	Volume: 328.625
Hydrophobic surface: 565.499	Hydrophilic surface: 36.002

Pharmacophoric Properties
Hydrogen bond donors: 0	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.