MMsINC Database Search


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MMsINC code: MMs03230101

Type: Neutral
Formula: C₁₉H₃₀O

SMILES:

OC1CCC2C3C(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/h5,14-17,20H,3-4,6-12H2,1-2H3/t14-,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)=86.6495 kcal/mol

Physical Properties
Molecular Weight: 274.448 g/mol	logS: -5.27484	SlogP: 4.7002	Reactive groups: 0

Topological Properties
Globularity: 0.204831	Sterimol/B1: 2.0973	Sterimol/B2: 2.8404	Sterimol/B3: 5.48264
Sterimol/B4: 5.61417	Sterimol/L: 13.5041

Surface and Volume Properties
Accessible surface: 481.177	Positive charged surface: 370.733	Negative charged surface: 110.444	Volume: 294.375
Hydrophobic surface: 394.188	Hydrophilic surface: 86.989

Pharmacophoric Properties
Hydrogen bond donors: 1	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.