MMsINC Database Search


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MMsINC code: MMs03372953

Type: Neutral
Formula: C₂₂H₃₈O₂

SMILES:

Oc1c(cc(O)cc1CCCCCC(C)C)CCCCCC(C)C

InChI:

InChI=1/C22H38O2/c1-17(2)11-7-5-9-13-19-15-21(23)16-20(22(19)24)14-10-6-8-12-18(3)4/h15-18,23-24H,5-14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0444 kcal/mol

Physical Properties
Molecular Weight: 334.544 g/mol	logS: -8.195	SlogP: 6.61554	Reactive groups: 0

Topological Properties
Globularity: 0.0339638	Sterimol/B1: 3.11535	Sterimol/B2: 3.16853	Sterimol/B3: 3.96857
Sterimol/B4: 8.95157	Sterimol/L: 21.962

Surface and Volume Properties
Accessible surface: 721.459	Positive charged surface: 541.68	Negative charged surface: 179.78	Volume: 383.625
Hydrophobic surface: 561.487	Hydrophilic surface: 159.972

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.