MMsINC Database Search


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MMsINC code: MMs00550345

Type: Neutral
Formula: C₂₆H₃₂O₃

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)C1CCCCCCCCCCC1

InChI:

InChI=1/C26H32O3/c27-25(21-15-9-8-10-16-21)23-19-13-14-20-24(23)26(28)29-22-17-11-6-4-2-1-3-5-7-12-18-22/h8-10,13-16,19-20,22H,1-7,11-12,17-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.341 kcal/mol

Physical Properties
Molecular Weight: 392.539 g/mol	logS: -8.40188	SlogP: 6.7477	Reactive groups: 0

Topological Properties
Globularity: 0.215906	Sterimol/B1: 2.48272	Sterimol/B2: 4.18062	Sterimol/B3: 5.83348
Sterimol/B4: 9.45766	Sterimol/L: 15.8464

Surface and Volume Properties
Accessible surface: 679.941	Positive charged surface: 439.822	Negative charged surface: 240.118	Volume: 413.5
Hydrophobic surface: 645.841	Hydrophilic surface: 34.1

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.