MMsINC Database Search


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MMsINC code: MMs03104089

Type: Neutral
Formula: C₁₉H₂₈O

SMILES:

O=C1CCC2(C3C(C4CCCC4(CC3)C)CCC2=C1)C

InChI:

InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h12,15-17H,3-11H2,1-2H3/t15-,16+,17+,18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.317 kcal/mol

Physical Properties
Molecular Weight: 272.432 g/mol	logS: -7.06253	SlogP: 4.9084	Reactive groups: 1

Topological Properties
Globularity: 0.214882	Sterimol/B1: 2.51515	Sterimol/B2: 3.89746	Sterimol/B3: 4.52469
Sterimol/B4: 6.0165	Sterimol/L: 12.2634

Surface and Volume Properties
Accessible surface: 472.84	Positive charged surface: 329.963	Negative charged surface: 142.877	Volume: 290.5
Hydrophobic surface: 394.43	Hydrophilic surface: 78.41

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.