MMsINC Database Search


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MMsINC code: MMs03447361

Type: Neutral
Formula: C₂₂H₂₆O₄

SMILES:

Oc1ccc(cc1C(=O)CCCCCCC(=O)c1cc(ccc1O)C)C

InChI:

InChI=1/C22H26O4/c1-15-9-11-21(25)17(13-15)19(23)7-5-3-4-6-8-20(24)18-14-16(2)10-12-22(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)=85.8877 kcal/mol

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

Topological Properties
Globularity: 0.007823	Sterimol/B1: 2.38905	Sterimol/B2: 2.45885	Sterimol/B3: 2.49731
Sterimol/B4: 7.23219	Sterimol/L: 21.6845

Surface and Volume Properties
Accessible surface: 685.941	Positive charged surface: 454.118	Negative charged surface: 231.823	Volume: 362.375
Hydrophobic surface: 549.894	Hydrophilic surface: 136.047

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.