MMsINC Database Search


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MMsINC code: MMs03268946

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

Oc1cc(O)cc(CCCCCCCCc2ccccc2)c1C(=O)C

InChI:

InChI=1/C22H28O3/c1-17(23)22-19(15-20(24)16-21(22)25)14-10-5-3-2-4-7-11-18-12-8-6-9-13-18/h6,8-9,12-13,15-16,24-25H,2-5,7,10-11,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.2913 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.55587	SlogP: 5.42614	Reactive groups: 0

Topological Properties
Globularity: 0.0295716	Sterimol/B1: 2.39363	Sterimol/B2: 2.7326	Sterimol/B3: 4.1627
Sterimol/B4: 8.02495	Sterimol/L: 21.0441

Surface and Volume Properties
Accessible surface: 667.808	Positive charged surface: 437.147	Negative charged surface: 230.661	Volume: 359
Hydrophobic surface: 547.872	Hydrophilic surface: 119.936

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.