MMsINC Database Search


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MMsINC code: MMs03468406

Type: Neutral
Formula: C₂₃H₃₈O₂

SMILES:

Oc1cc(cc(O)c1)CCCCCCCCCCC\C=C\CCCC

InChI:

InChI=1/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18-22(24)20-23(25)19-21/h5-6,18-20,24-25H,2-4,7-17H2,1H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5384 kcal/mol

Physical Properties
Molecular Weight: 346.555 g/mol	logS: -8.841	SlogP: 7.28767	Reactive groups: 0

Topological Properties
Globularity: 0.0191284	Sterimol/B1: 2.13807	Sterimol/B2: 3.41177	Sterimol/B3: 4.20237
Sterimol/B4: 7.32473	Sterimol/L: 25.9045

Surface and Volume Properties
Accessible surface: 783.35	Positive charged surface: 595.034	Negative charged surface: 188.316	Volume: 402
Hydrophobic surface: 638.073	Hydrophilic surface: 145.277

Pharmacophoric Properties
Hydrogen bond donors: 2	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.