MMsINC Database Search


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MMsINC code: MMs03230037

Type: Neutral
Formula: C₁₉H₂₈O₂

SMILES:

O=C1C2C(C3CCCC3(C1)C)CCC1CC(=O)CCC12C

InChI:

InChI=1/C19H28O2/c1-18-8-3-4-15(18)14-6-5-12-10-13(20)7-9-19(12,2)17(14)16(21)11-18/h12,14-15,17H,3-11H2,1-2H3/t12-,14+,15+,17+,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7017 kcal/mol

Physical Properties
Molecular Weight: 288.431 g/mol	logS: -4.75425	SlogP: 4.1673	Reactive groups: 0

Topological Properties
Globularity: 0.276391	Sterimol/B1: 2.81147	Sterimol/B2: 3.82512	Sterimol/B3: 5.22118
Sterimol/B4: 5.52683	Sterimol/L: 11.8962

Surface and Volume Properties
Accessible surface: 466.298	Positive charged surface: 314.927	Negative charged surface: 151.371	Volume: 295.625
Hydrophobic surface: 369.597	Hydrophilic surface: 96.701

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 6

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.