MMsINC Database Search


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MMsINC code: MMs03230005

Type: Neutral
Formula: C₁₉H₃₀O₂

SMILES:

OC12CCCCC1(C1C(C3CCCC3(CC1)C)CC2=O)C

InChI:

InChI=1/C19H30O2/c1-17-8-5-6-14(17)13-12-16(20)19(21)10-4-3-9-18(19,2)15(13)7-11-17/h13-15,21H,3-12H2,1-2H3/t13-,14+,15+,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.513 kcal/mol

Physical Properties
Molecular Weight: 290.447 g/mol	logS: -5.6188	SlogP: 4.1032	Reactive groups: 0

Topological Properties
Globularity: 0.249607	Sterimol/B1: 2.6209	Sterimol/B2: 3.97437	Sterimol/B3: 4.39193
Sterimol/B4: 6.45491	Sterimol/L: 11.924

Surface and Volume Properties
Accessible surface: 471.333	Positive charged surface: 342.38	Negative charged surface: 128.952	Volume: 299.875
Hydrophobic surface: 382.815	Hydrophilic surface: 88.518

Pharmacophoric Properties
Hydrogen bond donors: 1	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.