MMsINC Database Search


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MMsINC code: MMs03150315

Type: Neutral
Formula: C₂₆H₃₄O₄

SMILES:

O(C(=O)c1cc(ccc1)C)CCCCCCCCCCOC(=O)c1cc(ccc1)C

InChI:

InChI=1/C26H34O4/c1-21-13-11-15-23(19-21)25(27)29-17-9-7-5-3-4-6-8-10-18-30-26(28)24-16-12-14-22(2)20-24/h11-16,19-20H,3-10,17-18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1757 kcal/mol

Physical Properties
Molecular Weight: 410.554 g/mol	logS: -7.75848	SlogP: 6.43804	Reactive groups: 0

Topological Properties
Globularity: 0.00436885	Sterimol/B1: 2.37908	Sterimol/B2: 2.51218	Sterimol/B3: 3.72828
Sterimol/B4: 5.45089	Sterimol/L: 30.4252

Surface and Volume Properties
Accessible surface: 855.386	Positive charged surface: 582.296	Negative charged surface: 273.09	Volume: 436.875
Hydrophobic surface: 781.526	Hydrophilic surface: 73.86

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.