MMsINC Database Search


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MMsINC code: MMs01871245

Type: Neutral
Formula: C₁₉H₃₀O

SMILES:

O=C1CCC2C3C(CCC12C)C1(C(CC3)CCCC1)C

InChI:

InChI=1/C19H30O/c1-18-11-4-3-5-13(18)6-7-14-15-8-9-17(20)19(15,2)12-10-16(14)18/h13-16H,3-12H2,1-2H3/t13-,14+,15+,16-,18+,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.441 kcal/mol

Physical Properties
Molecular Weight: 274.448 g/mol	logS: -6.51817	SlogP: 4.9883	Reactive groups: 0

Topological Properties
Globularity: 0.172027	Sterimol/B1: 2.15738	Sterimol/B2: 4.13845	Sterimol/B3: 4.29524
Sterimol/B4: 5.6707	Sterimol/L: 13.4846

Surface and Volume Properties
Accessible surface: 476.231	Positive charged surface: 350.302	Negative charged surface: 125.929	Volume: 292.625
Hydrophobic surface: 407.158	Hydrophilic surface: 69.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.