MMsINC Database Search


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MMsINC code: MMs02361228

Type: Neutral
Formula: C₁₈H₂₆O

SMILES:

O=C(C)c1cc2c(cc1CC)C(C)(C)C(C)C2(C)C

InChI:

InChI=1/C18H26O/c1-8-13-9-15-16(10-14(13)11(2)19)18(6,7)12(3)17(15,4)5/h9-10,12H,8H2,1-7H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.129 kcal/mol

Physical Properties
Molecular Weight: 258.405 g/mol	logS: -6.62341	SlogP: 4.65647	Reactive groups: 0

Topological Properties
Globularity: 0.139377	Sterimol/B1: 2.60846	Sterimol/B2: 2.71058	Sterimol/B3: 4.70737
Sterimol/B4: 6.58636	Sterimol/L: 12.3614

Surface and Volume Properties
Accessible surface: 494.766	Positive charged surface: 329.57	Negative charged surface: 165.196	Volume: 286.625
Hydrophobic surface: 372.168	Hydrophilic surface: 122.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.