MMsINC Database Search


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MMsINC code: MMs02292130

Type: Neutral
Formula: C₁₈H₃₀O

SMILES:

Oc1c(cc(cc1C(C)(C)C)C(CC)C)C(C)(C)C

InChI:

InChI=1/C18H30O/c1-9-12(2)13-10-14(17(3,4)5)16(19)15(11-13)18(6,7)8/h10-12,19H,9H2,1-8H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.125 kcal/mol

Physical Properties
Molecular Weight: 262.437 g/mol	logS: -6.45477	SlogP: 5.5007	Reactive groups: 0

Topological Properties
Globularity: 0.180534	Sterimol/B1: 2.89163	Sterimol/B2: 4.34933	Sterimol/B3: 4.76192
Sterimol/B4: 7.29432	Sterimol/L: 12.4724

Surface and Volume Properties
Accessible surface: 523.72	Positive charged surface: 365.622	Negative charged surface: 158.098	Volume: 302.875
Hydrophobic surface: 372.071	Hydrophilic surface: 151.649

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.