MMsINC Database Search


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MMsINC code: MMs02330860

Type: Neutral
Formula: C₁₈H₂₈O

SMILES:

Oc1cc2c(cc1C(C)(C)C)C(CCC2(C)C)(C)C

InChI:

InChI=1/C18H28O/c1-16(2,3)14-10-12-13(11-15(14)19)18(6,7)9-8-17(12,4)5/h10-11,19H,8-9H2,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.654 kcal/mol

Physical Properties
Molecular Weight: 260.421 g/mol	logS: -6.66618	SlogP: 5.0387	Reactive groups: 0

Topological Properties
Globularity: 0.165414	Sterimol/B1: 2.16233	Sterimol/B2: 2.86941	Sterimol/B3: 5.12996
Sterimol/B4: 6.9073	Sterimol/L: 12.2541

Surface and Volume Properties
Accessible surface: 491.151	Positive charged surface: 338.888	Negative charged surface: 152.263	Volume: 293.375
Hydrophobic surface: 343.98	Hydrophilic surface: 147.171

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.