MMsINC Database Search


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MMsINC code: MMs02176967

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.988 kcal/mol

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

Topological Properties
Globularity: 0.307371	Sterimol/B1: 2.01946	Sterimol/B2: 4.52731	Sterimol/B3: 4.56776
Sterimol/B4: 6.64063	Sterimol/L: 12.1699

Surface and Volume Properties
Accessible surface: 464.37	Positive charged surface: 340.24	Negative charged surface: 124.13	Volume: 292.25
Hydrophobic surface: 397.711	Hydrophilic surface: 66.659

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.