MMsINC Database Search


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MMsINC code: MMs03447650

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

Oc1cc(ccc1C(=O)CCCCCCC(=O)c1ccc(cc1O)C)C

InChI:

InChI=1/C22H26O4/c1-15-9-11-17(21(25)13-15)19(23)7-5-3-4-6-8-20(24)18-12-10-16(2)14-22(18)26/h9-14,25-26H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0903 kcal/mol

Physical Properties
Molecular Weight: 354.446 g/mol	logS: -5.2108	SlogP: 5.12084	Reactive groups: 0

Topological Properties
Globularity: 0.0069465	Sterimol/B1: 2.37879	Sterimol/B2: 2.5121	Sterimol/B3: 3.61685
Sterimol/B4: 5.38509	Sterimol/L: 23.6949

Surface and Volume Properties
Accessible surface: 685.777	Positive charged surface: 457.184	Negative charged surface: 228.593	Volume: 361.125
Hydrophobic surface: 549.13	Hydrophilic surface: 136.647

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: 1

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Ions/Tautomers related molecules: no related molecules available.