MMsINC Database Search


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MMsINC code: MMs02307717

Type: Neutral
Formula: C₁₈H₁₈O

SMILES:

Oc1cc2c3c(ccc2cc1C(C)C)c(ccc3)C

InChI:

InChI=1/C18H18O/c1-11(2)16-9-13-7-8-14-12(3)5-4-6-15(14)17(13)10-18(16)19/h4-11,19H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5546 kcal/mol

Physical Properties
Molecular Weight: 250.341 g/mol	logS: -6.44352	SlogP: 5.13042	Reactive groups: 0

Topological Properties
Globularity: 0.0453335	Sterimol/B1: 2.72952	Sterimol/B2: 3.5308	Sterimol/B3: 3.71597
Sterimol/B4: 6.07741	Sterimol/L: 14.1862

Surface and Volume Properties
Accessible surface: 485.857	Positive charged surface: 278.12	Negative charged surface: 185.932	Volume: 265.625
Hydrophobic surface: 401.607	Hydrophilic surface: 84.25

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

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.