MMsINC Database Search


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MMsINC code: MMs01871243

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)=121.893 kcal/mol

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

Topological Properties
Globularity: 0.179717	Sterimol/B1: 2.30419	Sterimol/B2: 3.73174	Sterimol/B3: 4.52516
Sterimol/B4: 6.04406	Sterimol/L: 12.8487

Surface and Volume Properties
Accessible surface: 468.405	Positive charged surface: 341.702	Negative charged surface: 126.702	Volume: 290
Hydrophobic surface: 406.739	Hydrophilic surface: 61.666

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.