MMsINC Database Search


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MMsINC code: MMs02177068

Type: Neutral
Formula: C₁₉H₃₀O

SMILES:

O=C1CC2(C(C1)C1C(CC2)C2(C(CC1)CCCC2)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.087 kcal/mol

Physical Properties
Molecular Weight: 274.448 g/mol	logS: -7.14507	SlogP: 4.9883	Reactive groups: 0

Topological Properties
Globularity: 0.205338	Sterimol/B1: 2.26687	Sterimol/B2: 2.58403	Sterimol/B3: 5.66161
Sterimol/B4: 5.88079	Sterimol/L: 13.0365

Surface and Volume Properties
Accessible surface: 476.249	Positive charged surface: 347.861	Negative charged surface: 128.388	Volume: 294
Hydrophobic surface: 397.371	Hydrophilic surface: 78.878

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.