MMsINC Database Search


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MMsINC code: MMs03262992

Type: Neutral
Formula: C₁₉H₃₀O₃

SMILES:

Oc1cc(O)c(cc1C(=O)CCCCCC)CCCCCC

InChI:

InChI=1/C19H30O3/c1-3-5-7-9-11-15-13-16(19(22)14-18(15)21)17(20)12-10-8-6-4-2/h13-14,21-22H,3-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.2186 kcal/mol

Physical Properties
Molecular Weight: 306.446 g/mol	logS: -5.97247	SlogP: 5.37367	Reactive groups: 0

Topological Properties
Globularity: 0.0305936	Sterimol/B1: 2.1786	Sterimol/B2: 2.20825	Sterimol/B3: 4.30421
Sterimol/B4: 9.65439	Sterimol/L: 19.128

Surface and Volume Properties
Accessible surface: 651.655	Positive charged surface: 483.813	Negative charged surface: 167.842	Volume: 334.625
Hydrophobic surface: 498.133	Hydrophilic surface: 153.522

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: 0

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Ions/Tautomers related molecules: no related molecules available.